NPASS Compound

Natural Product: NPC125017

Natural Product ID	NPC125017
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	WMOPMQRJLLIEJV-DOMZBBRYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	6430754
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001550] Sesquiterpenoids [CHEMONTID:0000101] Eudesmane, isoeudesmane or cycloeudesmane sesquiterpenoids

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 42 43 0 0 0 0 0 0 0 0999 V2000 1.2642 2.7922 -0.8269 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6805 1.4002 -0.5397 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8954 0.4887 0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5011 0.8373 0.3707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3847 -0.2981 -0.0430 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9768 -1.5571 0.6400 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3980 -1.4997 1.2650 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3656 -0.8962 0.2732 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4144 -1.7422 -0.9688 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7270 -0.8036 0.8816 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6335 0.2043 0.2775 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0677 0.9672 -0.8763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8403 0.0674 0.2553 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1847 1.3178 -0.5328 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7777 -1.0207 -0.2055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9619 0.3462 1.5984 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6459 3.2405 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6892 2.8628 -1.7560 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1723 3.4192 -0.9021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7991 1.8028 -0.0732 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5613 0.9636 1.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3300 -0.3784 -1.1634 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9264 -2.3607 -0.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6825 -1.8961 1.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7204 -2.5604 1.4138 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4071 -0.9915 2.2326 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0249 -2.7477 -0.7053 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4810 -1.9281 -1.2900 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7966 -1.3592 -1.7840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2111 -1.8119 0.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6223 -0.6259 1.9890 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9191 0.9669 1.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6194 -0.2295 -0.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0250 0.3496 -1.8109 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6867 1.8482 -1.1420 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 2.2315 0.1040 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2522 1.2973 -0.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5635 1.3908 -1.4305 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8037 -0.5969 -0.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7889 -1.9016 0.4490 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5214 -1.2808 -1.2372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5185 -0.3083 2.0886 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 2 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 6 8 10 1 0 10 11 1 0 11 12 1 0 5 13 1 0 13 14 1 0 13 15 1 0 13 16 1 0 12 2 1 0 8 3 1 0 1 17 1 0 1 18 1 0 1 19 1 0 4 20 1 0 4 21 1 0 5 22 1 6 6 23 1 0 6 24 1 0 7 25 1 0 7 26 1 0 9 27 1 0 9 28 1 0 9 29 1 0 10 30 1 0 10 31 1 0 11 32 1 0 11 33 1 0 12 34 1 0 12 35 1 0 14 36 1 0 14 37 1 0 14 38 1 0 15 39 1 0 15 40 1 0 15 41 1 0 16 42 1 0 M END

Standard InCHIKey	WMOPMQRJLLIEJV-DOMZBBRYSA-N
Standard InCHI	InChI=1S/C15H26O/c1-11-6-5-8-15(4)9-7-12(10-13(11)15)14(2,3)16/h12,16H,5-10H2,1-4H3/t12-,15+/m1/s1
SMILES	CC1=C2C[C@@H](CC[C@]2(C)CCC1)C(C)(C)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	222.2	Volume:	257.037 ? Van der Waals volume.
Dense:	0.864	LogP:	3.581 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	3.319 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.373 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	11.0
TPSA:	20.23 ? Topological Polar Surface Area.	H-Bond Acceptor:	1.0
H-Bond Donor:	1.0	Rings:	2.0
Heavy Atoms:	1.0

MedChem Properties

QED Drug-Likeness Score:	0.663	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.788	Fsp³:	0.867
MCE-18:	38.571 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted	GSK Rule:	Rejected
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.111	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.006 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.001 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.934	Promiscuous compounds:	0.309

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.552	MDCK Permeability:	-4.702
Pgp-inhibitor:	0.457	Pgp-substrate:	0.068
PAMPA:	0.052 ? 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):	0.0
20% Bioavailability (F20%):	0.012	30% Bioavailability (F30%):	0.005
50% Bioavailability (F50%):	0.082

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.928	MRP1:	0.956
Plasma Protein Binding (PPB):	85.771%	Volume Distribution (VD):	0.147
Fu:	13.765% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.921
OATP1B3 inhibitor:	0.754	BCRP inhibitor:	0.186
BSEP inhibitor:	0.964

ADMET: Metabolism

CYP1A2-inhibitor:	1.0	CYP1A2-substrate:	0.574
CYP2C19-inhibitor:	1.0	CYP2C19-substrate:	0.01
CYP2C9-inhibitor:	0.941	CYP2C9-substrate:	0.002
CYP2D6-inhibitor:	0.819	CYP2D6-substrate:	0.681
CYP3A4-inhibitor:	0.541	CYP3A4-substrate:	0.991
CYP2B6-substrate:	0.03	CYP2C8-inhibitor:	0.06
HLM stability:	0.779 ? 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):

8.985

Half-life (T1/2):

0.608

ADMET: Toxicity

hERG Blockers:	0.092	hERG Blockers (10um):	0.392
Human Hepatotoxicity (H-HT):	0.647	Drug-induced Liver Injury (DILI):	0.289
AMES Toxicity:	0.394	Rat Oral Acute Toxicity:	0.327
Maximum Recommended Daily Dose:	0.582	Skin Sensitization:	0.859
Carcinogencity:	0.782	Eye Corrosion:	0.645
Eye Irritation:	0.958	Respiratory Toxicity:	0.634
Drug-induced Neurotoxicity:	0.554	Ototoxicity:	0.315
Hematotoxicity:	0.295	Drug-induced Nephrotoxicity:	0.329
Genotoxicity:	0.112	RPMI-8226 Immunitoxicity:	0.048
A549 Cytotoxicity:	0.126	Hek293 Cytotoxicity:	0.215
BCF:	2.183 ? 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:	3.926 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.018 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.573 ? 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
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11240-015-0798-z]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.fitote.2006.01.011]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.plaphy.2005.07.013]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1078/0176-1617-00195]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1155/2014/609649]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10757735]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaves	n.a.	n.a.	PMID[12088434]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[14735439]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[15388977]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	callus	n.a.	PMID[15715262]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	stem	n.a.	PMID[17202689]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[18177011]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18220354]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[19027298]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19271742]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[19332371]
NPO10996	Ferula assa-foetida	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19691312]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	rhizomes	n.a.	n.a.	PMID[19782567]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20506820]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20590154]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	pericarp	n.a.	PMID[20628994]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	root	n.a.	PMID[21506530]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21506530]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	stem	n.a.	PMID[21506530]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21707257]
NPO163.2	Daucus carota subsp. sativus	Varieties	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21800857]
NPO163.2	Daucus carota subsp. sativus	Varieties	Apiaceae	Eukaryota	n.a.	phloem	n.a.	PMID[21800857]
NPO163.2	Daucus carota subsp. sativus	Varieties	Apiaceae	Eukaryota	n.a.	root	n.a.	PMID[21800857]
NPO163.2	Daucus carota subsp. sativus	Varieties	Apiaceae	Eukaryota	n.a.	periderm	n.a.	PMID[21800857]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22264035]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23027699]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[23422227]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24175626]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[27128895]
NPO18732	Vetiveria zizanioides	Species	Poaceae	Eukaryota	Roots	n.a.	n.a.	PMID[27598828]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28445039]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	Resinous Wood	n.a.	n.a.	PMID[29227647]
NPO44512	Hedychium greenii	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29252004]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29726697]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30024167]
NPO15110	Petasites albus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30600899]
NPO11695	Petasites hybridus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30600899]
NPO163.2	Daucus carota subsp. sativus	Varieties	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30632261]
NPO18732	Vetiveria zizanioides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31108854]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31664789]
NPO17930	Ambrosia trifida	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31692228]
NPO10996	Ferula assa-foetida	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31707845]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32286731]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32560389]
NPO56848	horchata lojana	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[32736051]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32872604]
NPO42347	Croton argyrophyllus	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32894822]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34443694]
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34453492]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34770961]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34946632]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35481430]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35537359]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35631245]
NPO55876	Neuropeltis acuminata	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35744884]
NPO5220	Knema globularia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35876169]
NPO48225	Hyptis crenata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36113677]
NPO57173	Nepeta sessilifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36220839]
NPO28849	Lobularia maritima	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36295006]
NPO55789	Prunus ulmifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36302154]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36336219]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36352904]
NPO61853	Tanacetum balsamita	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36559586]
NPO60587	Hypericum revolutum subsp. keniense	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36636606]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36786362]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36840093]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36903525]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36982252]
NPO14822	Salvia sclarea	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]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37029634]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37029634]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37049761]
NPO48225	Hyptis crenata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37110606]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37226152]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37396469]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37687327]
NPO47860	Gonystylus bancanus	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37709800]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37836125]
NPO59283	Juniperus przewalskii	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37894884]
NPO64556	Juniperus convallium	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37894884]
NPO45779	Juniperus tibetica	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37894884]
NPO55377	Juniperus komarovii	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37894884]
NPO23312	Matricaria aurea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37896017]
NPO58210	Anthemis palestina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38005810]
NPO57173	Nepeta sessilifolia	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38035604]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38201061]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38217369]
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]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38499124]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38538562]
NPO10996	Ferula assa-foetida	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[385653815]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38611827]
NPO52307	psychotria asiatica	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38613430]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38695450]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38792158]
NPO47860	Gonystylus bancanus	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38802441]
NPO60918	Drimys granadensis	Species	Winteraceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38999646]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39088897]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39147955]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39274883]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39407547]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39409552]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39545686]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39679248]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39680258]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	rhizome	n.a.	PMID[8064299]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8064299]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5220	Knema globularia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO10996	Ferula assa-foetida	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11695	Petasites hybridus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23312	Matricaria aurea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28849	Lobularia maritima	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO18732	Vetiveria zizanioides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15110	Petasites albus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Essential Oil	n.a.	n.a.	Database[FooDB]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Rhizome	n.a.	n.a.	Database[FooDB]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5220	Knema globularia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19472	Thymus vulgaris	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18732	Vetiveria zizanioides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5220	Knema globularia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20553	Zingiber officinale	Species	Zingiberaceae	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]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO163.2	Daucus carota subsp. sativus	Varieties	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4391	Hypericum perforatum	Species	Hypericaceae	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]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20553	Zingiber officinale	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28807	Laggera pterodonta	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO5220	Knema globularia	Species	Myristicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11541	Curcuma xanthorrhiza	Species	Zingiberaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5315	Zanthoxylum bungeanum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10996	Ferula assa-foetida	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4391	Hypericum perforatum	Species	Hypericaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28807	Laggera pterodonta	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]
NPO28849	Lobularia maritima	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11695	Petasites hybridus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9370	Piper gaudichaudianum	Species	Piperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9290	Zanthoxylum piperitum	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17930	Ambrosia trifida	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1351	Artemisia vulgaris	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4394	Pelargonium graveolens	Species	Geraniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18732	Vetiveria zizanioides	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14822	Salvia sclarea	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23312	Matricaria aurea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14774	Cymbopogon schoenanthus	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12935	Thymus quinquecostatus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8698	Zanthoxylum schinifolium	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14558	Aquilaria sinensis	Species	Thymelaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15110	Petasites albus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14969	Hedychium spicatum	Species	Zingiberaceae	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
NPO10996	Ferula assa-foetida	Oil	n.a.	1.09	n.a.	n.a.	%	PMID[385653815]
NPO11541	Curcuma xanthorrhiza	Oil	n.a.	0.41	n.a.	n.a.	%	PMID[39409552]
NPO11695	Petasites hybridus	Oil	n.a.	0.65	n.a.	n.a.	%	PMID[30600899]
NPO11695	Petasites hybridus	Oil	n.a.	1.89	n.a.	n.a.	%	PMID[30600899]
NPO1351	Artemisia vulgaris	Solid-phase microextraction	Leaves	3.09	n.a.	n.a.	%	PMID[36903525]
NPO1351	Artemisia vulgaris	Oil	Leaves	6.50	n.a.	n.a.	%	PMID[36903525]
NPO14558	Aquilaria sinensis	CO2 extract	n.a.	0.14	n.a.	n.a.	%	PMID[38792158]
NPO14774	Cymbopogon schoenanthus	Oil	n.a.	0.4	n.a.	n.a.	%	PMID[39545686]
NPO14822	Salvia sclarea	Oil	n.a.	0.1	n.a.	n.a.	%	PMID[38611827]
NPO14969	Hedychium spicatum	Oil	n.a.	0.6 Â± 0.04	n.a.	n.a.	%	PMID[35481430]
NPO14969	Hedychium spicatum	Oil	n.a.	1.9 Â± 0.90	n.a.	n.a.	%	PMID[35481430]
NPO15110	Petasites albus	Oil	n.a.	0.43	n.a.	n.a.	%	PMID[30600899]
NPO15110	Petasites albus	Oil	n.a.	0.28	n.a.	n.a.	%	PMID[30600899]
NPO163.2	Daucus carota subsp. sativus	Oil	n.a.	2.2	n.a.	n.a.	%	PMID[30632261]
NPO163.2	Daucus carota subsp. sativus	Oil	n.a.	2.5	n.a.	n.a.	%	PMID[30632261]
NPO17930	Ambrosia trifida	Oil	n.a.	1.2	n.a.	n.a.	%	PMID[31692228]
NPO18732	Vetiveria zizanioides	Oil	n.a.	2.77	n.a.	n.a.	%	PMID[31108854]
NPO19472	Thymus vulgaris	Oil	n.a.	0.1 Â± 0.04	n.a.	n.a.	%	PMID[34443694]
NPO19472	Thymus vulgaris	Oil	n.a.	0.1 Â± 0.01	n.a.	n.a.	%	PMID[34443694]
NPO19472	Thymus vulgaris	Oil	n.a.	0.13	n.a.	n.a.	%	PMID[38257205]
NPO23312	Matricaria aurea	Oil	Aerial parts	0.7	n.a.	n.a.	%	PMID[37896017]
NPO28807	Laggera pterodonta	Oil	n.a.	0.5	n.a.	n.a.	%	PMID[31664789]
NPO28807	Laggera pterodonta	Oil	n.a.	16.2	n.a.	n.a.	%	PMID[31664789]
NPO28849	Lobularia maritima	Oil	n.a.	0.27	n.a.	n.a.	%	PMID[36295006]
NPO42347	Croton argyrophyllus	Oil	n.a.	5.64	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	6.12	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	2.16	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	8.18	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	5.46	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	1.76	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	3.27	n.a.	n.a.	%	PMID[32894822]
NPO42347	Croton argyrophyllus	Oil	n.a.	5.63	n.a.	n.a.	%	PMID[32894822]
NPO4394	Pelargonium graveolens	Oil	n.a.	3.4	n.a.	n.a.	%	PMID[38695450]
NPO44512	Hedychium greenii	Oil	n.a.	0.19	n.a.	n.a.	%	PMID[29252004]
NPO45779	Juniperus tibetica	Oil	n.a.	1.62	n.a.	n.a.	%	PMID[37894884]
NPO47860	Gonystylus bancanus	Ethyl acetate extract	n.a.	0.46	n.a.	n.a.	%	PMID[37709800]
NPO47860	Gonystylus bancanus	Oil	n.a.	2.93	n.a.	n.a.	%	PMID[38802441]
NPO47860	Gonystylus bancanus	Oil	n.a.	1.86	n.a.	n.a.	%	PMID[38802441]
NPO47860	Gonystylus bancanus	Oil	n.a.	49.92	n.a.	n.a.	%	PMID[38802441]
NPO47860	Gonystylus bancanus	Oil	n.a.	58.88	n.a.	n.a.	%	PMID[38802441]
NPO47860	Gonystylus bancanus	Oil	n.a.	1.23	n.a.	n.a.	%	PMID[37709800]
NPO47860	Gonystylus bancanus	Dichloro methane extract	n.a.	1.13	n.a.	n.a.	%	PMID[37709800]
NPO47860	Gonystylus bancanus	n-hexane extract	n.a.	1.38	n.a.	n.a.	%	PMID[37709800]
NPO48225	Hyptis crenata	Oil	n.a.	0.5	n.a.	n.a.	%	PMID[37110606]
NPO48225	Hyptis crenata	Oil	n.a.	0.7	n.a.	n.a.	%	PMID[37110606]
NPO5220	Knema globularia	Oil	Leaves	1.36Â±0.12	n.a.	n.a.	%	PMID[35876169]
NPO52307	psychotria asiatica	Oil	n.a.	15.9	n.a.	n.a.	%	PMID[38613430]
NPO55377	Juniperus komarovii	Oil	n.a.	1.62	n.a.	n.a.	%	PMID[37894884]
NPO55789	Prunus ulmifolia	Oil	Leaves	8.22	n.a.	n.a.	%	PMID[36302154]
NPO55876	Neuropeltis acuminata	Oil	n.a.	1.4	n.a.	n.a.	%	PMID[35744884]
NPO55876	Neuropeltis acuminata	Oil	n.a.	0.3	n.a.	n.a.	%	PMID[35744884]
NPO55876	Neuropeltis acuminata	Oil	n.a.	1.3	n.a.	n.a.	%	PMID[35744884]
NPO56848	horchata lojana	Oil	n.a.	0.1 Â± 0.06	n.a.	n.a.	%	PMID[32736051]
NPO56848	horchata lojana	Oil	n.a.	0.2 Â± 0.01	n.a.	n.a.	%	PMID[32736051]
NPO57173	Nepeta sessilifolia	Oil	n.a.	5.9	n.a.	n.a.	%	PMID[38035604]
NPO57173	Nepeta sessilifolia	Oil	n.a.	5.5	n.a.	n.a.	%	PMID[38035604]
NPO58210	Anthemis palestina	Microwaved-dried	n.a.	0.64	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Oven-dried	n.a.	0.45	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Oven-dried	n.a.	0.49	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Sun-dried	n.a.	1.45	n.a.	n.a.	%	PMID[38005810]
NPO58210	Anthemis palestina	Oil	n.a.	0.73	n.a.	n.a.	%	PMID[38005810]
NPO59283	Juniperus przewalskii	Oil	n.a.	2.14	n.a.	n.a.	%	PMID[37894884]
NPO60587	Hypericum revolutum subsp. keniense	Oil	Flowers	0	n.a.	n.a.	%	PMID[36636606]
NPO60587	Hypericum revolutum subsp. keniense	Oil	Leaves	0.5	n.a.	n.a.	%	PMID[36636606]
NPO60918	Drimys granadensis	Oil	n.a.	0.95	n.a.	n.a.	%	PMID[38999646]
NPO61853	Tanacetum balsamita	Oil	Flowers	0.4	n.a.	n.a.	%	PMID[36559586]
NPO61853	Tanacetum balsamita	Oil	Leaves	0.3	n.a.	n.a.	%	PMID[36559586]
NPO64556	Juniperus convallium	Oil	n.a.	2.07	n.a.	n.a.	%	PMID[37894884]
NPO9370	Piper gaudichaudianum	Oil	Leaves	1.25	n.a.	n.a.	%	PMID[37396469]

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

Molecular-level activity

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

In vitro activity

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

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 NPC125017 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	29233
0.1-0.2	19637
0.2-0.3	951
0.3-0.4	28
0.4-0.5	7
0.5-0.6	2
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	1

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC179024
0.5385	Remote Similarity	NPC608774
0.5128	Remote Similarity	NPC610196

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC125017 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8055
0.1-0.2	1025
0.2-0.3	70
0.3-0.4	0
0.4-0.5	0
0.5-0.6	0
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
		NPD

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