NPASS Compound

Natural Product: NPC130230

Natural Product ID	NPC130230
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Scutellarein
IUPAC Name	5,6,7-trihydroxy-2-(4-hydroxyphenyl)chromen-4-one
Synonyms	5,6,7,4'-Tetrahydroxyflavone; 6-Hydroxyapigenin; Scutellarein
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL55415
PubChem CID	5281697
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0000334] Flavonoids [CHEMONTID:0001615] Flavones

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 31 33 0 0 0 0 0 0 0 0999 V2000 6.1596 -0.7121 -1.2155 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -0.5533 -0.8002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5364 -0.3871 0.5316 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2312 -0.2249 0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1942 -0.2249 0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4825 -0.3917 -1.2436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7860 -0.5520 -1.6817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7768 -0.0605 0.4928 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 0.1111 1.7969 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9554 0.2640 2.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3680 0.4212 3.3023 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8852 0.2385 1.1153 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4457 0.0648 -0.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1627 -0.0730 -0.4193 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3656 0.0355 -1.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7105 0.1796 -0.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1075 0.3510 0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2217 0.3828 1.3714 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 0.5573 2.6923 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4562 0.4996 0.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6527 0.1531 -2.0376 O 0 0 0 0 0 0 0 0 0 0 0 0 6.9535 -0.3526 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3208 -0.3792 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0227 -0.0959 2.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6580 -0.3920 -1.9416 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0209 -0.6837 -2.7468 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1170 0.1299 2.6056 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9908 -0.1024 -2.2422 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0063 1.4903 2.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0911 0.8136 -0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4191 -0.5071 -1.8841 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 2 0 5 6 1 0 6 7 2 0 5 8 1 0 8 9 2 0 9 10 1 0 10 11 2 0 10 12 1 0 12 13 2 0 13 14 1 0 13 15 1 0 15 16 2 0 16 17 1 0 17 18 2 0 18 19 1 0 17 20 1 0 16 21 1 0 7 2 1 0 14 8 1 0 18 12 1 0 1 22 1 0 3 23 1 0 4 24 1 0 6 25 1 0 7 26 1 0 9 27 1 0 15 28 1 0 19 29 1 0 20 30 1 0 21 31 1 0 M END

Standard InCHIKey	JVXZRQGOGOXCEC-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C15H10O6/c16-8-3-1-7(2-4-8)11-5-9(17)13-12(21-11)6-10(18)14(19)15(13)20/h1-6,16,18-20H
SMILES	Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(c(c2O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	286.05	Volume:	273.977 ? Van der Waals volume.
Dense:	1.044	LogP:	2.329 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.131 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-4.467 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	18.0
TPSA:	111.13 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	4.0	Rings:	3.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.511	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	2.397	Fsp³:	0.0
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:	1
Colloidal aggregators:	0.888	Fluc inhibitor:	0.972 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.94 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.512 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.753	Promiscuous compounds:	0.936

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.267	MDCK Permeability:	-4.786
Pgp-inhibitor:	0.004	Pgp-substrate:	0.067
PAMPA:	0.938 ? 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):	0.017
20% Bioavailability (F20%):	0.871	30% Bioavailability (F30%):	0.942
50% Bioavailability (F50%):	0.994

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.004	MRP1:	0.892
Plasma Protein Binding (PPB):	96.986%	Volume Distribution (VD):	-0.539
Fu:	2.797% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.947
OATP1B3 inhibitor:	0.986	BCRP inhibitor:	0.873
BSEP inhibitor:	0.358

ADMET: Metabolism

CYP1A2-inhibitor:	0.001	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.151	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.987	CYP2D6-substrate:	1.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.002
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.254 ? 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):

10.241

Half-life (T1/2):

1.451

ADMET: Toxicity

hERG Blockers:	0.092	hERG Blockers (10um):	0.694
Human Hepatotoxicity (H-HT):	0.384	Drug-induced Liver Injury (DILI):	0.782
AMES Toxicity:	0.646	Rat Oral Acute Toxicity:	0.434
Maximum Recommended Daily Dose:	0.849	Skin Sensitization:	0.983
Carcinogencity:	0.643	Eye Corrosion:	0.42
Eye Irritation:	0.997	Respiratory Toxicity:	0.593
Drug-induced Neurotoxicity:	0.009	Ototoxicity:	0.327
Hematotoxicity:	0.029	Drug-induced Nephrotoxicity:	0.009
Genotoxicity:	0.992	RPMI-8226 Immunitoxicity:	0.01
A549 Cytotoxicity:	0.797	Hek293 Cytotoxicity:	0.621
BCF:	1.124 ? 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:	3.752 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.405 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.078 ? 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
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	PMID[11429991]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12880314]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[1294695]
NPO40877	Malagasy connaraceous	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[14510616]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15104516]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	leaves and twigs	Taiwan	n.a.	PMID[1659612]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[16755060]
NPO23838	Kitasatospora kifunensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[17191679]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[17666848]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	aerial part	n.a.	PMID[18239311]
NPO20289	Dracocephalum tanguticum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19499937]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19785430]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19829679]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19948405]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19962306]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20078074]
NPO20289	Dracocephalum tanguticum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20932762]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	root	n.a.	PMID[21087019]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22314230]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23521110]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	seed	n.a.	PMID[23672042]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	aerial parts	Nanning, Guangxi Zhuang Autonomous Region, Peoples Republic of China	2012-OCT	PMID[24955889]
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	whole plant	n.a.	n.a.	PMID[25637363]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	whole plants	Nanning District, Guangxi Province, China	2012-Sep	PMID[25647077]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	aerial parts	Seoul, Korea	n.a.	PMID[26331882]
NPO41990	A new engineered strain of Saccharomyces cerevisiae SR7 [tHMGR1, ERG10]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[28667762]
NPO41990	A new engineered strain of Saccharomyces cerevisiae SR7 [tHMGR1, ERG10]	Strain	Saccharomycetaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29396745]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36483735]
NPO16926	Thymbra capitata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36557924]
NPO16926	Thymbra capitata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37111149]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37569279]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38794396]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9834167]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8231	Jaspis digonoxea	Species	Ancorinidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16926	Thymbra capitata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11186	Duranta erecta	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20289	Dracocephalum tanguticum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9295	Clerodendron fragrans	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30253	Duranta repens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11437	Alluaudia ascendens	Species	Didiereaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19430	Chondrococcus hornemanni	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17205	Laurencia thyrsifera	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17464	Uncaria sessilifructus	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO9295	Clerodendron fragrans	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO30253	Duranta repens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7527	Isodon leucophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO18920	Hexalobus crispiflorus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4014	Erigeron breviscapus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11186	Duranta erecta	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7527	Isodon leucophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4014	Erigeron breviscapus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9295	Clerodendron fragrans	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17464	Uncaria sessilifructus	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO18920	Hexalobus crispiflorus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO9295	Clerodendron fragrans	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30253	Duranta repens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16039	Scutellaria barbata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4014	Erigeron breviscapus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO23838	Kitasatospora kifunensis	Species	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO13167	Scutellaria amoena	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28574	Oroxylum indicum	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28877	Scutellaria baicalensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19005	Engleromyces goetzei	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO1786	Pyrus pyrifolia	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17205	Laurencia thyrsifera	Species	Rhodomelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22170	Actinoplanes awajinensis	Species	Micromonosporaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO17106	Phyllanthus discoides	Species	Leiothrichidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4214	Centaurea collina	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20295	Eclipta prostrata	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16763	Marrubium globosum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8231	Jaspis digonoxea	Species	Ancorinidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7566	Ptelea viscosa	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11186	Duranta erecta	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20289	Dracocephalum tanguticum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18920	Hexalobus crispiflorus	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO290	Gibberella lateritium	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO5788	Millingtonia hortensis	Species	Bignoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10196	Echinocereus blanckii	Species	Cactaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4489	Achillea serbica	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11189	Anabaena sphaerica	Species	Nostocaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO8719	Fusarium vasinfectum	Species	Nectriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10826	Rabdosia weisiensis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7527	Isodon leucophyllus	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO228	Physostigma venenosum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19509	Euodia lunu-ankenda	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20278	Scutellaria indica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2590	Cordia elaeagnoides	Species	Cordiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6710	Sinapis nigra	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5445	Euonymus nanus	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18835	Aloe nobilis	Species	Asphodelaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17464	Uncaria sessilifructus	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16926	Thymbra capitata	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6987	Tolypothrix byssoidea	Species	Tolypothrichaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO11437	Alluaudia ascendens	Species	Didiereaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13706	Barleria acanthoides	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19162	Tsuga heterophylla	Species	Pinaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO34	Epidendrum mosenii	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO794	Lippia graveolens	Species	Verbenaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19430	Chondrococcus hornemanni	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO4014	Erigeron breviscapus	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4691	Stereocaulon spathuliferum	Species	Stereocaulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1882	Genista transcaucasica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO959	Ligularia vellerea	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16039	Scutellaria barbata	Species	Lamiaceae	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
NPO16926	Thymbra capitata	Post-distilled extract	n.a.	4.22 Â± 2.08	n.a.	n.a.	mg/g	PMID[36557924]
NPO16926	Thymbra capitata	Post-distilled extract	n.a.	3.97 Â± 1.59	n.a.	n.a.	mg/g	PMID[36557924]
NPO794	Lippia graveolens	Dried Or Powder	n.a.	33.66666667	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
Ki	4
Inhibition	15
IC50	28
logIC50	1
Activity	15
Emax	1
EC50	4
Vmax/Km	15
Ratio IC50	2
PT	4
APTT	4
TT	4
FC	1

Activity Type	# Activity
Individual protein	49
Cell line	9
Single protein	2
Others	10
Tissue	16
Protein complex	1
Non-molecular	11

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1310	Individual protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	67.3	%	PMID[3379415]
NPT1310	Individual protein	Xanthine dehydrogenase	Bos taurus	IC50	=	12600.0	nM	PMID[3379415]
NPT1580	Individual protein	Salivary alpha-amylase	Homo sapiens	IC50	=	9640.0	nM	PMID[18507367]
NPT1580	Individual protein	Salivary alpha-amylase	Homo sapiens	Inhibition	=	98.4	%	PMID[18507367]
NPT1338	Individual protein	Sialidase 2	Homo sapiens	IC50	=	55000.0	nM	PMID[20097567]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	IC50	=	14.48	ug.mL-1	PMID[20116898]
NPT1602	Individual protein	Neuraminidase	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	logIC50	=	1.161	n.a.	PMID[20116898]
NPT1603	Individual protein	Cytochrome P450 1A1	Homo sapiens	Ki	=	1640.0	nM	PMID[21482471]
NPT1604	Individual protein	Cytochrome P450 1B1	Homo sapiens	Ki	=	220.0	nM	PMID[21482471]
NPT1603	Individual protein	Cytochrome P450 1A1	Homo sapiens	Activity	=	12.6	%	PMID[21482471]
NPT1380	Individual protein	Avian myoblastosis virus polyprotein II	Avian myeloblastosis virus	Inhibition	=	99.4	%	DOI[10.1007/s00044-011-9570-z]
NPT1650	Individual protein	Tyrosine-protein kinase receptor FLT3	Homo sapiens	IC50	>	10000.0	nM	PMID[23411073]
NPT1618	Individual protein	Peroxisome proliferator-activated receptor gamma	Mus musculus	Emax	=	3.4	n.a.	PMID[24955889]
NPT1618	Individual protein	Peroxisome proliferator-activated receptor gamma	Mus musculus	EC50	=	16400.0	nM	PMID[24955889]
NPT2749	Individual protein	Acetylcholinesterase	Rattus norvegicus	IC50	>	500000.0	nM	PMID[25778991]
NPT2715	Individual protein	Receptor-type tyrosine-protein phosphatase S	Homo sapiens	IC50	=	600.0	nM	PMID[26602279]
NPT2715	Individual protein	Receptor-type tyrosine-protein phosphatase S	Homo sapiens	Inhibition	=	90.8	%	PMID[26602279]
NPT3138	Individual protein	Receptor-type tyrosine-protein phosphatase alpha	Homo sapiens	Inhibition	<	0.1	%	PMID[26602279]
NPT178	Individual protein	Protein-tyrosine phosphatase 1B	Homo sapiens	Inhibition	=	62.0	%	PMID[26602279]
NPT205	Individual protein	Protein-tyrosine phosphatase 1C	Homo sapiens	Inhibition	=	93.2	%	PMID[26602279]
NPT1443	Individual protein	Pyruvate dehydrogenase kinase isoform 1	Homo sapiens	Inhibition	=	9.81	%	PMID[28049590]
NPT1385	Individual protein	Histone-lysine N-methyltransferase SETD7	Homo sapiens	IC50	=	1960.0	nM	PMID[32088124]
NPT1038	Individual protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	IC50	=	2920.0	nM	PMID[32088124]
NPT2266	Individual protein	Fructose-1,6-bisphosphatase	Homo sapiens	IC50	=	38200.0	nM	PMID[32364726]
NPT702	Individual protein	UDP-glucuronosyltransferase 1-6	Homo sapiens	Vmax/Km	=	62.0	microL/min/mg	PMID[22822035]
NPT695	Individual protein	UDP-glucuronosyltransferase 1-8	Homo sapiens	Vmax/Km	=	35.4	microL/min/mg	PMID[22822035]
NPT703	Individual protein	UDP-glucuronosyltransferase 1-9	Homo sapiens	Vmax/Km	=	843.0	microL/min/mg	PMID[22822035]
NPT703	Individual protein	UDP-glucuronosyltransferase 1-9	Homo sapiens	Vmax/Km	=	153.0	microL/min/mg	PMID[22822035]
NPT6105	Individual protein	Histone-lysine N-methyltransferase EZH1	Homo sapiens	IC50	=	8770.0	nM	PMID[32088124]
NPT996	Protein complex	GABA-A receptor; anion channel	Homo sapiens	Ki	=	12022.64	nM	PMID[11384234]
NPT675	Individual protein	Succinate semialdehyde dehydrogenase	Homo sapiens	IC50	=	7200000.0	nM	PMID[25019478]
NPT697	Individual protein	UDP-glucuronosyltransferase 2B7	Homo sapiens	Vmax/Km	=	7.74	microL/min/mg	PMID[22822035]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	IC50	=	5800.0	nM	PMID[37244162]
NPT901	Individual protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Ki	=	41300.0	nM	PMID[22822035]
NPT901	Individual protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Vmax/Km	=	1269.0	microL/min/mg	PMID[22822035]
NPT901	Individual protein	UDP-glucuronosyltransferase 1-1	Homo sapiens	Vmax/Km	=	48.4	microL/min/mg	PMID[22822035]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Activity	=	92.0	%	PMID[26508549]
NPT861	Individual protein	Isocitrate dehydrogenase [NADP] cytoplasmic	Homo sapiens	Activity	=	89.0	%	PMID[26508549]
NPT4088	Individual protein	G protein-coupled receptor kinase 6	Homo sapiens	IC50	=	6610.0	nM	Patent: US20140309185 A1
NPT28257	Single protein	Histone-lysine N-methyltransferase SMYD3	Homo sapiens	IC50	=	18230.0	nM	PMID[32088124]
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	IC50	=	350.0	nM	PMID[37252098]
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	IC50	=	346.74	nM	PMID[37252098]
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	>	40.0	%	PMID[37252098]
NPT622	Individual protein	Solute carrier organic anion transporter family member 2B1	Homo sapiens	Inhibition	>=	80.0	%	PMID[37252098]
NPT694	Individual protein	UDP-glucuronosyltransferase 1-3	Homo sapiens	Vmax/Km	=	243.0	microL/min/mg	PMID[22822035]
NPT903	Individual protein	UDP-glucuronosyltransferase 1-7	Homo sapiens	Vmax/Km	=	23.9	microL/min/mg	PMID[22822035]
NPT699	Individual protein	UDP-glucuronosyltransferase 1-10	Homo sapiens	Vmax/Km	=	55.9	microL/min/mg	PMID[22822035]
NPT699	Individual protein	UDP-glucuronosyltransferase 1-10	Homo sapiens	Vmax/Km	=	13.7	microL/min/mg	PMID[22822035]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	IC50	=	100000.0	nM	PMID[29157862]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	IC50	=	12500.0	nM	PMID[29157862]
NPT4675	Individual protein	Histone-lysine N-methyltransferase NSD2	Homo sapiens	IC50	=	2650.0	nM	PMID[32088124]
NPT52	Individual protein	Pyruvate kinase isozymes M1/M2	Homo sapiens	IC50	=	12500.0	nM	PMID[34726055]

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	=	67200.0	nM	PMID[14510616]
NPT784	Cell line	MDA-MB-468	Homo sapiens	Ratio IC50	=	3.3	n.a.	PMID[21482471]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	31.89	%	PMID[29157862]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	16.19	%	PMID[29157862]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	51.91	%	PMID[29157862]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	25.34	%	PMID[29157862]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	12.55	%	PMID[29157862]
NPT165	Cell line	HeLa	Homo sapiens	Activity	=	62.11	%	PMID[29157862]
NPT1649	Cell line	MV4-11	Homo sapiens	IC50	=	27070.0	nM	PMID[32088124]
NPT587	Tissue	Liver microsome	Rattus norvegicus	Vmax/Km	=	1361.0	microL/min/mg	PMID[22822035]
NPT587	Tissue	Liver microsome	Rattus norvegicus	Vmax/Km	=	577.0	microL/min/mg	PMID[22822035]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	69.9	%	PMID[20692831]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	500000000.0	nM	PMID[20932762]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	EC50	=	13370.0	nM	PMID[20932762]
NPT626	Tissue	Liver microsome	Homo sapiens	Vmax/Km	=	1368.0	microL/min/mg	PMID[22822035]
NPT626	Tissue	Liver microsome	Homo sapiens	Vmax/Km	=	97.9	microL/min/mg	PMID[22822035]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	TT	=	24.4	s	PMID[26455656]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	APTT	=	36.65	s	PMID[26455656]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	PT	=	5.93	s	PMID[26455656]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	6.84	g/L	PMID[26455656]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	91.15	%	PMID[26523667]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Inhibition	=	64.6	%	PMID[26455656]
NPT1	Others	Radical scavenging activity	n.a.	EC50	=	20020.0	nM	PMID[20932762]
NPT1	Others	Radical scavenging activity	n.a.	IC50	=	24040.0	nM	PMID[23131413]
NPT2	Others	Unspecified	n.a.	Ratio IC50	=	1.1	n.a.	PMID[20097567]
NPT2	Others	Unspecified	n.a.	IC50	=	50000.0	nM	PMID[20097567]
NPT2	Others	Unspecified	n.a.	Inhibition	>	90.0	%	PMID[22578462]
NPT2	Others	Unspecified	n.a.	IC50	=	860.0	nM	PMID[22578462]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	Activity	=	5.96	g/L	PMID[23131413]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	PT	=	7.34	s	PMID[23131413]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	APTT	=	33.36	s	PMID[23131413]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	TT	=	10.25	s	PMID[23131413]
NPT2	Others	Unspecified	n.a.	IC50	=	13700.0	nM	PMID[24955889]
NPT35	Others	n.a.	n.a.	Activity	=	10.0	n.a.	PMID[25778991]
NPT2	Others	Unspecified	n.a.	IC50	>	500000.0	nM	PMID[25778991]
NPT35	Others	n.a.	n.a.	FC	=	1.0	n.a.	PMID[26455656]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	PT	=	5.93	s	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	TT	=	24.4	s	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	APTT	=	36.65	s	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	Activity	=	6.84	g/L	PMID[26523667]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	TT	=	18.12	s	PMID[31444086]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	APTT	=	34.26	s	PMID[31444086]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	PT	=	5.72	s	PMID[31444086]
NPT2535	Tissue	Plasma	Oryctolagus cuniculus	Activity	=	7.41	g/L	PMID[31444086]

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 NPC130230 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	37524
0.1-0.2	10056
0.2-0.3	1624
0.3-0.4	468
0.4-0.5	131
0.5-0.6	37
0.6-0.7	7
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8222	Intermediate Similarity	NPC275772
0.8	Intermediate Similarity	NPC239312
0.7059	Intermediate Similarity	NPC184136
0.6875	Remote Similarity	NPC50898
0.6735	Remote Similarity	NPC195351
0.6667	Remote Similarity	NPC216318
0.6531	Remote Similarity	NPC12367
0.6226	Remote Similarity	NPC241498
0.6111	Remote Similarity	NPC198826
0.6	Remote Similarity	NPC172262
0.5962	Remote Similarity	NPC279121
0.5882	Remote Similarity	NPC77858
0.5769	Remote Similarity	NPC222713
0.5769	Remote Similarity	NPC296197
0.5625	Remote Similarity	NPC259757
0.5593	Remote Similarity	NPC67322
0.5593	Remote Similarity	NPC284220
0.5577	Remote Similarity	NPC22783
0.5577	Remote Similarity	NPC78540
0.5536	Remote Similarity	NPC234133
0.5536	Remote Similarity	NPC120163
0.5472	Remote Similarity	NPC45873
0.5472	Remote Similarity	NPC175013
0.5439	Remote Similarity	NPC78913
0.541	Remote Similarity	NPC486096
0.5357	Remote Similarity	NPC71334
0.5357	Remote Similarity	NPC47815
0.5323	Remote Similarity	NPC138299
0.5323	Remote Similarity	NPC111112
0.5323	Remote Similarity	NPC603717
0.5283	Remote Similarity	NPC118726
0.5263	Remote Similarity	NPC100887
0.5263	Remote Similarity	NPC214138
0.5238	Remote Similarity	NPC189706
0.5185	Remote Similarity	NPC70136
0.5179	Remote Similarity	NPC607196
0.5172	Remote Similarity	NPC162313
0.5094	Remote Similarity	NPC197425
0.5091	Remote Similarity	NPC274121
0.5088	Remote Similarity	NPC301323
0.5088	Remote Similarity	NPC482122
0.5088	Remote Similarity	NPC275836
0.5082	Remote Similarity	NPC270883
0.5079	Remote Similarity	NPC476185
0.5077	Remote Similarity	NPC34089
0.5077	Remote Similarity	NPC196179
0.5077	Remote Similarity	NPC254351

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC130230 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7529
0.1-0.2	1571
0.2-0.3	42
0.3-0.4	5
0.4-0.5	2
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
0.5962	Remote Similarity	NPD1511	Phase 2

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