NPASS Compound

Natural Product: NPC120163

Natural Product ID	NPC120163
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Cirsimaritin
IUPAC Name	5-hydroxy-2-(4-hydroxyphenyl)-6,7-dimethoxychromen-4-one
Synonyms	Cirsimaritin; Cirsimartin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL348436
PubChem CID	188323
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0002585] O-methylated flavonoids [CHEMONTID:0002592] 7-O-methylated flavonoids

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 37 39 0 0 0 0 0 0 0 0999 V2000 -3.6517 -1.8863 -2.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9071 -0.9746 -1.3717 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9191 -0.3894 -0.5800 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5855 -0.6852 -0.7696 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5817 -0.1093 0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0123 0.7712 0.9839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0444 1.3538 1.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3681 2.1663 2.6745 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2706 1.0063 1.5187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6576 0.1267 0.5439 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0423 -0.2254 0.2950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3537 -1.1307 -0.7180 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6378 -1.5051 -1.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6908 -0.9857 -0.2815 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4071 -0.0891 0.7247 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0884 0.2913 1.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0008 -1.3772 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6824 -0.4017 -0.1805 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 1.0761 1.1835 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3088 0.4931 0.3977 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6291 0.7795 0.5779 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3507 1.8046 -0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6521 1.9822 2.1987 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7591 -1.6369 -2.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5248 -1.8543 -3.1048 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6290 -2.9534 -2.0388 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2880 -1.3870 -1.5486 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0015 1.4798 2.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5537 -1.5419 -1.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8928 -2.2117 -1.7935 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2425 0.3104 1.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9137 0.9938 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7759 -1.2065 0.0102 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6923 2.5702 0.6934 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8184 2.3075 -0.8534 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2548 1.3202 -0.5103 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8843 1.7183 3.1364 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 6 7 1 0 7 8 2 0 7 9 1 0 9 10 2 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 2 0 14 15 1 0 15 16 2 0 14 17 1 0 10 18 1 0 6 19 1 0 19 20 2 0 20 21 1 0 21 22 1 0 19 23 1 0 20 3 1 0 18 5 1 0 16 11 1 0 1 24 1 0 1 25 1 0 1 26 1 0 4 27 1 0 9 28 1 0 12 29 1 0 13 30 1 0 15 31 1 0 16 32 1 0 17 33 1 0 22 34 1 0 22 35 1 0 22 36 1 0 23 37 1 0 M END

Standard InCHIKey	ZIIAJIWLQUVGHB-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C17H14O6/c1-21-14-8-13-15(16(20)17(14)22-2)11(19)7-12(23-13)9-3-5-10(18)6-4-9/h3-8,18,20H,1-2H3
SMILES	COc1cc2c(c(=O)cc(c3ccc(cc3)O)o2)c(c1OC)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	314.08	Volume:	308.569 ? Van der Waals volume.
Dense:	1.018	LogP:	2.604 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.403 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.771 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	3.0	Rigid Bonds:	18.0
TPSA:	89.13 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	2.0	Rings:	3.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.772	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.276	Fsp³:	0.118
MCE-18:	18.0 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	1	PAINS Alert:	0
Colloidal aggregators:	0.332	Fluc inhibitor:	0.958 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.938 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.686 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.378	Promiscuous compounds:	0.845

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.035	MDCK Permeability:	-4.765
Pgp-inhibitor:	0.505	Pgp-substrate:	0.185
PAMPA:	0.244 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.025
20% Bioavailability (F20%):	0.282	30% Bioavailability (F30%):	0.372
50% Bioavailability (F50%):	0.962

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.035	MRP1:	0.852
Plasma Protein Binding (PPB):	97.309%	Volume Distribution (VD):	-0.493
Fu:	2.167% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.968
OATP1B3 inhibitor:	0.996	BCRP inhibitor:	0.909
BSEP inhibitor:	0.916

ADMET: Metabolism

CYP1A2-inhibitor:	0.013	CYP1A2-substrate:	0.543
CYP2C19-inhibitor:	0.003	CYP2C19-substrate:	0.012
CYP2C9-inhibitor:	0.49	CYP2C9-substrate:	0.001
CYP2D6-inhibitor:	0.992	CYP2D6-substrate:	0.995
CYP3A4-inhibitor:	0.018	CYP3A4-substrate:	0.006
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.998
HLM stability:	0.423 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

6.532

Half-life (T1/2):

1.135

ADMET: Toxicity

hERG Blockers:	0.112	hERG Blockers (10um):	0.502
Human Hepatotoxicity (H-HT):	0.431	Drug-induced Liver Injury (DILI):	0.677
AMES Toxicity:	0.487	Rat Oral Acute Toxicity:	0.464
Maximum Recommended Daily Dose:	0.722	Skin Sensitization:	0.645
Carcinogencity:	0.732	Eye Corrosion:	0.428
Eye Irritation:	0.99	Respiratory Toxicity:	0.705
Drug-induced Neurotoxicity:	0.207	Ototoxicity:	0.119
Hematotoxicity:	0.145	Drug-induced Nephrotoxicity:	0.07
Genotoxicity:	0.88	RPMI-8226 Immunitoxicity:	0.063
A549 Cytotoxicity:	0.219	Hek293 Cytotoxicity:	0.662
BCF:	1.151 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.751 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.448 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.094 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[ 21030913]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	leaf	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	stem	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	flower	n.a.	DOI[10.1007/s11418-006-0112-9]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	WrocÃ…â€šaw, Poland	2004Ã¢â‚¬â€œ2005	DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0021-9258(18)90865-3]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)88710-5]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf950732o]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1024390522259]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10096857]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	fruit	n.a.	PMID[10606547]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10775096]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12088434]
NPO6596	Vaccinium ashei	Species	Ericaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12372879]
NPO2717	Vatica cinerea	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12608862]
NPO40877	Malagasy connaraceous	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[14510616]
NPO6957	Dalea purpurea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14738380]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[15128261]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	fruit	n.a.	PMID[15577254]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15621610]
NPO11318	Eriodictyon californicum	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[1593282]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[1622242]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16659156]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16668466]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	leaves	n.a.	n.a.	PMID[18357995]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[19299148]
NPO24475	Aceriphyllum rossii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[19618898]
NPO16946	Aconitum anthora	Species	Ranunculaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[20862641]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20963508]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	whole plant	n.a.	PMID[21428416]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	calyx	n.a.	PMID[21561086]
NPO6706	Arthrobotrys oligospora	Species	Orbiliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21568306]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21707257]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	leaf	n.a.	PMID[22210168]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	stem	n.a.	PMID[22210168]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22870812]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23186307]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	fruits	n.a.	n.a.	PMID[23327905]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23435948]
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23501116]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23507152]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	fruit	n.a.	PMID[24086493]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	Tekirdag, Turkey		PMID[24499198]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25053043]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25070365]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[25369450]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25737008]
NPO29821	Lithocarpus dealbatus	Species	Fagaceae	Eukaryota	n.a.	branch	n.a.	PMID[25903150]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25919052]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[2691636]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2691636]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[28453270]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29726697]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[31836445]
NPO40338	Salvia tingitana	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32182064]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33321838]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34443694]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34770961]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34771092]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35631245]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35889256]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36432812]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36677644]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36840093]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36840093]
NPO24456	Salvia lavandulifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36986494]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36987013]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37020229]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37176852]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37226152]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37324556]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37751472]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37836118]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37836125]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38257205]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38370080]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38381096]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38474654]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38538562]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38542997]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38617605]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38786901]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39063231]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39135848]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39407547]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6387056]
NPO1425	Salvia palaestina	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6677714]
NPO6957	Dalea purpurea	Species	Fabaceae	Eukaryota	Stems; Roots	n.a.	n.a.	PMID[8882432]
NPO33122	microtea debilis	Species	Microteaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9214739]
NPO24475	Aceriphyllum rossii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26042	Agnorhiza bolanderi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18352	Anaxagorea clavata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25090	Araujia sericifera	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24929	Aria pallescens	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25144	Artemisia monogyna	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24556	Bassia butyracea	Species	Abylidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20833	Beyeria brevifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25529	Bursaria spinosa	Species	Pittosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25471	Chromolaena pulchella	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25187	Cladonia evansii	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26128	Clonostachys rosea	Species	Bionectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23567	Coccus fagi	Species	Coccidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25326	Dendrosenecio kilimanjari	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24511	Dipterocarpus alatus	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24640	Echinops amplexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25234	Epaltes gariepina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24383	Ficus formosana	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24218	Fusarium gibbosum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25671	Gardenia fosbergii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1794	Ilex affinis	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25291	Lactarius scrobiculatus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23963	Odixia angusta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23453	Pheidole pallidula	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24830	Prosopis glandulosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24068	Prunus laurocerasus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7445	Pteris prolifera	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25390	Pterocarpus grandiflorus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23691	Pyrosoma giganteum	Species	Pyrosomatidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24675	Quercus aegilops	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24291	Rhizobium phaseoli	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28665	Sesbania punicea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24987	Simira eliezeriana	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20823	Stenostomum lucidum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24599	Streptomyces althioticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25699	Vitex madiensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16682	Cirsium chinense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6977	Triopha carpenteri	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31579	Artemisia capillaries	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9394	Herba artemisiae scopariae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24456	Salvia lavandulifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16946	Aconitum anthora	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18971	Didymeles perrieri	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18158	Mycobacterium chlorophenolicum	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16273	Oxymitra kingii	Species	Oxymitraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18437	Sambucus racemosa	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17265	Zanthoxylum madagascariense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6957	Dalea purpurea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2717	Vatica cinerea	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4487	Fritillaria thunbergii	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5836	Actinodaphne lancifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9258	Plantago cornuti	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1425	Salvia palaestina	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14588	Baccharis trimera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10448	Prunus cerasoides	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3875	Aria callophylla	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17837	Peucephyllum schottii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11318	Eriodictyon californicum	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6706	Arthrobotrys oligospora	Species	Orbiliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3503	Rathayibacter rathayi	Species	Microbacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Hypocotyl	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Leaf Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Testa	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO20640	Aloysia triphylla	Species	Verbenaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16682	Cirsium chinense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30076	Lippia dulcis	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16946	Aconitum anthora	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9394	Herba artemisiae scopariae	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9258	Plantago cornuti	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23388	Phyla dulcis	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5836	Actinodaphne lancifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16682	Cirsium chinense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16946	Aconitum anthora	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31579	Artemisia capillaries	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4487	Fritillaria thunbergii	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO6957	Dalea purpurea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20823	Stenostomum lucidum	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24383	Ficus formosana	Species	Moraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13193	Procambarus clarkii	Species	Cambaridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23567	Coccus fagi	Species	Coccidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22194	Kaempferia pulchra	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23691	Pyrosoma giganteum	Species	Pyrosomatidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7445	Pteris prolifera	Species	Pteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24929	Aria pallescens	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6098	Salvia officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23805	Arnica nevadensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22736	Drosera peltata	Species	Droseraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18437	Sambucus racemosa	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24218	Fusarium gibbosum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3875	Aria callophylla	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24987	Simira eliezeriana	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24511	Dipterocarpus alatus	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25529	Bursaria spinosa	Species	Pittosporaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6714	Securidaca inappendiculata	Species	Polygalaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15117	Chromolaena odorata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25291	Lactarius scrobiculatus	Species	Russulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24744	Chloranthus tianmushanensis	Species	Chloranthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26128	Clonostachys rosea	Species	Bionectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25443	Citrus reticulata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24068	Prunus laurocerasus	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25471	Chromolaena pulchella	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1794	Ilex affinis	Species	Aquifoliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25258	Seriphidium cinum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3503	Rathayibacter rathayi	Species	Microbacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO24599	Streptomyces althioticus	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO24291	Rhizobium phaseoli	Species	Rhizobiaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO24475	Aceriphyllum rossii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO25415	Pseudopterogorgia kallos	Species	Gorgoniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9258	Plantago cornuti	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5442	Bryum weigelii	Species	Bryaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23453	Pheidole pallidula	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25144	Artemisia monogyna	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24556	Bassia butyracea	Species	Abylidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25326	Dendrosenecio kilimanjari	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25187	Cladonia evansii	Species	Cladoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25234	Epaltes gariepina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29158	Trichoderma vinosum	Species	Hypocreaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18352	Anaxagorea clavata	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25671	Gardenia fosbergii	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25699	Vitex madiensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4873	Plectranthus sylvestris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2865	Abrus precatorius	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11435	Tulipa sylvestris	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4487	Fritillaria thunbergii	Species	Liliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26042	Agnorhiza bolanderi	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25623	Taxodium mucronatum	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25390	Pterocarpus grandiflorus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25090	Araujia sericifera	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14588	Baccharis trimera	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24640	Echinops amplexicaulis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20833	Beyeria brevifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24830	Prosopis glandulosa	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2717	Vatica cinerea	Species	Dipterocarpaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25359	Isodon kameba	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18681	Artemisia scoparia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1958	Eupatorium leucolepis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28665	Sesbania punicea	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21373	Vitex trifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6706	Arthrobotrys oligospora	Species	Orbiliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24675	Quercus aegilops	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1399	Xylosma longifolia	Species	Salicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9079	Tephrosia egregia	Species	Geometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12871	Arenaria kumaonensis	Species	Scolopacidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23963	Odixia angusta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6977	Triopha carpenteri	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5784	Walsura chrysogyne	Species	Meliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25045	Senecio squalidus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10448	Prunus cerasoides	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4210	Drimia sanguinea	Species	Hyacinthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18971	Didymeles perrieri	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16682	Cirsium chinense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20868	Heterocentrotus mammillatus	Species	Echinometridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6596	Vaccinium ashei	Species	Ericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2801	Acer triflorum	Species	Sapindaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24456	Salvia lavandulifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1425	Salvia palaestina	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11100	Artemisia capillaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20538	Ustilago sphaerogena	Species	Ustilaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7099	Zaluzianskya capensis	Species	Scrophulariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18158	Mycobacterium chlorophenolicum	Species	Mycobacteriaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO10506	Artemisia apiacea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18296	Diospyros kaki	Species	Ebenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9353	Solidago spathulata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23388	Phyla dulcis	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26589	Artemisia annua L.	Strain	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16273	Oxymitra kingii	Species	Oxymitraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11318	Eriodictyon californicum	Species	Namaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5836	Actinodaphne lancifolia	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20640	Aloysia triphylla	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16946	Aconitum anthora	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17837	Peucephyllum schottii	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17265	Zanthoxylum madagascariense	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO19472	Thymus vulgaris	Other	Leaf	2	2	2	mg/100g	Database [DUKE]
NPO20640	Aloysia triphylla	Dried Or Powder	n.a.	4.520714202	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO24456	Salvia lavandulifolia	n.a.	n.a.	0.49	n.a.	n.a.	%	PMID[36986494]
NPO42012	Rosmarinus officinalis	Raw	n.a.	16.19999981	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO42012	Rosmarinus officinalis	n.a.	n.a.	16.2	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO6098	Salvia officinalis	Raw	n.a.	14.30000019	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO794	Lippia graveolens	Dried Or Powder	n.a.	68.43589783	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Activity Type	# Activity
pKi(uM)	3
Ki	3
IC50	11
Inhibition	47
Activity	14
Potency	20
MIC	28
MBC	6
PT	1
TT	1
APTT	1
FC	2

Activity Type	# Activity
Individual protein	31
Cell line	16
Organism	69
Nucleic acid	2
Others	11
Tissue	4
Non-molecular	2
Protein family	2

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1315	Individual protein	Adenosine A1 receptor	Rattus norvegicus	pKi(uM)	=	-0.08	n.a.	PMID[9438021]
NPT1316	Individual protein	Adenosine A2a receptor	Rattus norvegicus	pKi(uM)	=	-0.48	n.a.	PMID[9438021]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	pKi(uM)	=	-0.5	n.a.	PMID[9438021]
NPT1315	Individual protein	Adenosine A1 receptor	Rattus norvegicus	Ki	=	1200.0	nM	PMID[8576921]
NPT1316	Individual protein	Adenosine A2a receptor	Rattus norvegicus	Ki	=	3000.0	nM	PMID[8576921]
NPT218	Individual protein	Adenosine A3 receptor	Homo sapiens	Ki	=	1720.0	nM	PMID[8576921]
NPT1334	Individual protein	3-oxoacyl-acyl-carrier protein reductase	Plasmodium falciparum	IC50	=	70000.0	nM	PMID[16722653]
NPT1310	Individual protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0.0	%	PMID[3379415]
NPT1315	Individual protein	Adenosine A1 receptor	Rattus norvegicus	Activity	=	48.0	%	PMID[9214739]
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	=	6.0	%	PMID[16038536]
NPT30	Individual protein	Cyclooxygenase-1	Homo sapiens	IC50	=	50.0	%	PMID[16038536]
NPT101	Individual protein	Glucagon-like peptide 1 receptor	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT11	Individual protein	Guanine nucleotide-binding protein G(s), subunit alpha	Homo sapiens	Potency	n.a.	2238.7	nM	PubChem BioAssay data set
NPT1380	Individual protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	50.9	%	DOI[10.1007/s00044-011-9570-z]
NPT2749	Individual protein	Acetylcholinesterase	Rattus norvegicus	IC50	>	100000.0	nM	PMID[25614117]
NPT2749	Individual protein	Acetylcholinesterase	Rattus norvegicus	IC50	>	500000.0	nM	PMID[28458136]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	<	50.0	%	PMID[38013449]
NPT9	Individual protein	DNA polymerase eta	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT68	Individual protein	Aldose reductase	Rattus norvegicus	IC50	=	1412.54	nM	PMID[18585047]
NPT48	Individual protein	Lysine-specific demethylase 4D-like	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT61	Individual protein	Beta-glucocerebrosidase	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	19011.5	nM	PubChem BioAssay data set
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	39810.7	nM	PubChem BioAssay data set
NPT59	Individual protein	DNA polymerase beta	Homo sapiens	Potency	=	89125.1	nM	PubChem BioAssay data set
NPT63	Individual protein	Bromodomain adjacent to zinc finger domain protein 2B	Homo sapiens	Potency	n.a.	70794.6	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	22387.2	nM	PubChem BioAssay data set
NPT536	Nucleic acid	microRNA 21	Homo sapiens	Potency	=	11668.1	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	20587.8	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	9196.2	nM	PubChem BioAssay data set
NPT4184	Individual protein	Dipeptidyl peptidase IV	Sus scrofa	IC50	=	430.0	nM	PMID[29609120]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT521	Cell line	RBL-2H3	Rattus norvegicus	IC50	=	161000.0	nM	PMID[14510616]
NPT113	Cell line	RAW264.7	Mus musculus	IC50	=	110.97	ug.mL-1	PMID[28554870]
NPT737	Cell line	HUVEC	Homo sapiens	Inhibition	=	18.09	%	PMID[28784292]
NPT737	Cell line	HUVEC	Homo sapiens	Inhibition	=	32.18	%	PMID[28784292]
NPT737	Cell line	HUVEC	Homo sapiens	Activity	=	89.94	%	PMID[28784292]
NPT737	Cell line	HUVEC	Homo sapiens	Activity	=	62.04	%	PMID[28784292]
NPT737	Cell line	HUVEC	Homo sapiens	Activity	=	37.96	%	PMID[28784292]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	88.19	%	PMID[28784292]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	83.19	%	PMID[28784292]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	78.74	%	PMID[28784292]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	38.56	%	PMID[28784292]
NPT82	Cell line	MDA-MB-231	Homo sapiens	Activity	=	52.73	%	PMID[28784292]
NPT83	Cell line	MCF7	Homo sapiens	Activity	=	81.8	%	PMID[28784292]
NPT83	Cell line	MCF7	Homo sapiens	Activity	=	53.35	%	PMID[28784292]
NPT82	Cell line	MDA-MB-231	Homo sapiens	FC	=	0.78	n.a.	PMID[28784292]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	16900.0	nM	PMID[16722653]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	10417.9	nM	PubChem BioAssay data set
NPT4427	Organism	Staphylococcus simulans	Staphylococcus simulans	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MIC	=	45.0	ug.mL-1	PMID[6677714]
NPT173	Organism	Klebsiella pneumoniae	Klebsiella pneumoniae	MBC	=	90.0	ug ml-1	PMID[6677714]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	76.11	%	PMID[26523667]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	52.21	%	PMID[26523667]
NPT3599	Organism	Staphylococcus capitis	Staphylococcus capitis	MIC	=	407000.0	nM	PMID[32182064]
NPT5312	Organism	Staphylococcus warneri	Staphylococcus warneri	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT4840	Organism	Staphylococcus lugdunensis	Staphylococcus lugdunensis	MIC	=	407000.0	nM	PMID[32182064]
NPT4075	Organism	Enterococcus avium	Enterococcus avium	MIC	=	204000.0	nM	PMID[32182064]
NPT4844	Organism	Enterococcus gallinarum	Enterococcus gallinarum	MIC	=	102000.0	nM	PMID[32182064]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	26.9	%	PMID[33378620]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	65.2	%	PMID[33378620]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	54.0	%	PMID[33378620]
NPT564	Organism	Listeria monocytogenes	Listeria monocytogenes	Inhibition	=	39.0	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	31.25	ug.mL-1	PMID[6677714]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	=	62.5	ug.mL-1	PMID[6677714]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	=	45.0	ug.mL-1	PMID[6677714]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MIC	=	31.25	ug.mL-1	PMID[6677714]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MIC	=	31.25	ug.mL-1	PMID[6677714]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MBC	=	125.0	ug ml-1	PMID[6677714]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MBC	=	125.0	ug ml-1	PMID[6677714]
NPT19	Organism	Escherichia coli	Escherichia coli	MBC	=	90.0	ug ml-1	PMID[6677714]
NPT766	Organism	Proteus vulgaris	Proteus vulgaris	MBC	=	125.0	ug ml-1	PMID[6677714]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	MBC	=	125.0	ug ml-1	PMID[6677714]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT17	Organism	Staphylococcus epidermidis	Staphylococcus epidermidis	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT1863	Organism	Staphylococcus saprophyticus	Staphylococcus saprophyticus	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT4025	Organism	Staphylococcus hominis	Staphylococcus hominis	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	204000.0	nM	PMID[32182064]
NPT175	Organism	Enterococcus faecalis	Enterococcus faecalis	MIC	=	407000.0	nM	PMID[32182064]
NPT3730	Organism	Enterococcus durans	Enterococcus durans	MIC	=	407000.0	nM	PMID[32182064]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	65.3	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	44.2	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	40.2	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	50.0	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	0.0	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	83.7	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	0.0	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	6.6	%	PMID[33378620]
NPT19	Organism	Escherichia coli	Escherichia coli	Inhibition	=	37.7	%	PMID[33378620]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	Inhibition	=	52.6	%	PMID[33378620]
NPT18	Organism	Pseudomonas aeruginosa	Pseudomonas aeruginosa	Inhibition	=	47.9	%	PMID[33378620]
NPT2	Others	Unspecified	n.a.	Inhibition	=	-92.0	%	PMID[1593282]
NPT2	Others	Unspecified	n.a.	Inhibition	=	-85.0	%	PMID[1593282]
NPT2	Others	Unspecified	n.a.	Inhibition	=	-69.0	%	PMID[1593282]
NPT2	Others	Unspecified	n.a.	Inhibition	=	71.0	%	PMID[1593282]
NPT2	Others	Unspecified	n.a.	Activity	=	19.4	pmol	PMID[1593282]
NPT2	Others	Unspecified	n.a.	Activity	=	11.5	pmol	PMID[1593282]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	7079.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	12589.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	35481.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	>	100000.0	nM	PMID[25614117]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	17782.8	nM	PubChem BioAssay data set
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	PT	=	6.95	s	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	TT	=	25.1	s	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	APTT	=	39.42	s	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	Activity	=	5.65	g/L	PMID[26523667]
NPT1477	Organism	Staphylococcus haemolyticus	Staphylococcus haemolyticus	MIC	>	128.0	ug.mL-1	PMID[32182064]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	407000.0	nM	PMID[32182064]
NPT1531	Organism	Enterococcus faecium	Enterococcus faecium	MIC	=	204000.0	nM	PMID[32182064]
NPT23872	Organism	Enterococcus casseliflavus	Enterococcus casseliflavus	MIC	=	407000.0	nM	PMID[32182064]
NPT28736	Protein family	Alpha-glucosidase	Saccharomyces cerevisiae S288c	Inhibition	n.a.	n.a.	%	PMID[38013449]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC120163 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	29160
0.1-0.2	17053
0.2-0.3	2572
0.3-0.4	706
0.4-0.5	236
0.5-0.6	95
0.6-0.7	13
0.7-0.8	0
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8235	Intermediate Similarity	NPC25270
0.82	Intermediate Similarity	NPC239128
0.8039	Intermediate Similarity	NPC145379
0.7778	Intermediate Similarity	NPC47781
0.7647	Intermediate Similarity	NPC75279
0.7407	Intermediate Similarity	NPC69394
0.7358	Intermediate Similarity	NPC276409
0.7273	Intermediate Similarity	NPC160951
0.717	Intermediate Similarity	NPC241498
0.7037	Intermediate Similarity	NPC198826
0.7037	Intermediate Similarity	NPC234133
0.7037	Intermediate Similarity	NPC101830
0.6981	Remote Similarity	NPC607196
0.6909	Remote Similarity	NPC78913
0.6818	Remote Similarity	NPC93337
0.6727	Remote Similarity	NPC231018
0.6716	Remote Similarity	NPC105025
0.6429	Remote Similarity	NPC250266
0.6379	Remote Similarity	NPC608539
0.6364	Remote Similarity	NPC600396
0.6269	Remote Similarity	NPC272064
0.625	Remote Similarity	NPC71334
0.625	Remote Similarity	NPC275836
0.6164	Remote Similarity	NPC172807
0.6034	Remote Similarity	NPC18772
0.5965	Remote Similarity	NPC301323
0.5965	Remote Similarity	NPC47815
0.5942	Remote Similarity	NPC58053
0.5873	Remote Similarity	NPC476185
0.5862	Remote Similarity	NPC100887
0.5789	Remote Similarity	NPC293183
0.5775	Remote Similarity	NPC45638
0.5763	Remote Similarity	NPC108406
0.5763	Remote Similarity	NPC159275
0.5763	Remote Similarity	NPC162313
0.5738	Remote Similarity	NPC261004
0.5694	Remote Similarity	NPC201292
0.569	Remote Similarity	NPC275722
0.569	Remote Similarity	NPC127447
0.569	Remote Similarity	NPC156222
0.569	Remote Similarity	NPC29353
0.5667	Remote Similarity	NPC83508
0.5645	Remote Similarity	NPC227192
0.5636	Remote Similarity	NPC50898
0.5593	Remote Similarity	NPC33265
0.5593	Remote Similarity	NPC18260
0.5593	Remote Similarity	NPC110070
0.5593	Remote Similarity	NPC57030
0.5556	Remote Similarity	NPC186807
0.5538	Remote Similarity	NPC265932
0.5536	Remote Similarity	NPC130230
0.5517	Remote Similarity	NPC226973
0.5517	Remote Similarity	NPC607530
0.5507	Remote Similarity	NPC600972
0.5507	Remote Similarity	NPC601984
0.5507	Remote Similarity	NPC603508
0.55	Remote Similarity	NPC216769
0.55	Remote Similarity	NPC201136
0.55	Remote Similarity	NPC49824
0.55	Remote Similarity	NPC604569
0.5484	Remote Similarity	NPC137062
0.5484	Remote Similarity	NPC610914
0.5467	Remote Similarity	NPC602805
0.5455	Remote Similarity	NPC30647
0.541	Remote Similarity	NPC176300
0.541	Remote Similarity	NPC280339
0.541	Remote Similarity	NPC20830
0.541	Remote Similarity	NPC255350
0.5405	Remote Similarity	NPC609451
0.5385	Remote Similarity	NPC110969
0.5352	Remote Similarity	NPC159707
0.5352	Remote Similarity	NPC194593
0.5342	Remote Similarity	NPC10807
0.5342	Remote Similarity	NPC161881
0.5333	Remote Similarity	NPC231772
0.5333	Remote Similarity	NPC176775
0.5333	Remote Similarity	NPC62536
0.5333	Remote Similarity	NPC605067
0.5323	Remote Similarity	NPC25495
0.5323	Remote Similarity	NPC93376
0.5323	Remote Similarity	NPC124784
0.5323	Remote Similarity	NPC177298
0.5323	Remote Similarity	NPC283600
0.5323	Remote Similarity	NPC195202
0.5273	Remote Similarity	NPC226987
0.5256	Remote Similarity	NPC254540
0.5254	Remote Similarity	NPC250822
0.5246	Remote Similarity	NPC163780
0.5246	Remote Similarity	NPC256283
0.5238	Remote Similarity	NPC183950
0.5238	Remote Similarity	NPC227325
0.5238	Remote Similarity	NPC606105
0.5205	Remote Similarity	NPC205026
0.5179	Remote Similarity	NPC172262
0.5179	Remote Similarity	NPC216318
0.5167	Remote Similarity	NPC284552
0.5161	Remote Similarity	NPC212678
0.5161	Remote Similarity	NPC604677
0.5139	Remote Similarity	NPC331652
0.5135	Remote Similarity	NPC24043
0.5135	Remote Similarity	NPC265624
0.5128	Remote Similarity	NPC211594
0.5088	Remote Similarity	NPC22783
0.5088	Remote Similarity	NPC12367
0.5082	Remote Similarity	NPC184136
0.5082	Remote Similarity	NPC48479
0.5082	Remote Similarity	NPC143799
0.5082	Remote Similarity	NPC105242
0.5082	Remote Similarity	NPC146679
0.5082	Remote Similarity	NPC266597
0.5082	Remote Similarity	NPC604085
0.5079	Remote Similarity	NPC2476
0.5079	Remote Similarity	NPC12200
0.5079	Remote Similarity	NPC223579
0.5079	Remote Similarity	NPC606638
0.5077	Remote Similarity	NPC485299
0.5068	Remote Similarity	NPC39360
0.5068	Remote Similarity	NPC29763
0.5068	Remote Similarity	NPC210003
0.5067	Remote Similarity	NPC27942

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC120163 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	5524
0.1-0.2	3516
0.2-0.3	99
0.3-0.4	9
0.4-0.5	1
0.5-0.6	1
0.6-0.7	0
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.541	Remote Similarity	NPD2801	Pre-clinical

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data