NPASS Compound

Natural Product: NPC9848

Natural Product ID	NPC9848
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Gibberellin A3
IUPAC Name	n.a.
Synonyms	(+)-Gibberellic Acid
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL1232952
PubChem CID	6466
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0001551] Diterpenoids [CHEMONTID:0001767] Gibberellins [CHEMONTID:0002998] C19-gibberellins [CHEMONTID:0004013] C19-gibberellin 6-carboxylic acids

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 46 50 0 0 0 0 0 0 0 0999 V2000 4.0108 -0.9375 1.1950 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0640 -0.5982 0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 -1.2935 0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9253 -0.2264 -0.4467 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8684 0.2790 -1.5181 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0967 0.5434 -0.6468 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8168 1.8557 0.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3311 2.1253 0.1858 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 0.8413 0.5793 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8373 0.9442 0.5966 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4598 1.2087 1.8967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6605 0.6395 2.1291 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4957 0.0508 1.0543 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7198 -0.1546 -0.2291 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.3348 -1.2172 -1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2979 -0.4608 0.1733 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3806 -0.7134 -0.9902 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3422 -2.1407 -1.3846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8009 -3.0552 -0.6728 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 -2.4750 -2.6050 O 0 0 0 0 0 1 0 0 0 0 0 0 -2.5511 1.1419 -0.9184 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3278 1.6219 -1.7714 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3836 1.7236 -0.4498 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -1.2272 1.4771 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 0.5479 -1.3573 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 -0.3917 1.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8893 -1.7631 1.8532 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9186 -2.1253 -0.5241 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3560 -1.6449 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0913 -0.5647 -2.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5200 1.1745 -2.0290 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2306 1.7914 1.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3263 2.6490 -0.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9035 2.6007 -0.7042 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1898 2.8534 1.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0075 0.5720 1.5910 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9846 1.8356 2.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0557 0.5977 3.1392 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4264 0.6342 0.8622 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3147 -0.8292 -1.4415 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6961 -1.5144 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5774 -2.0770 -0.4222 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2077 -1.1776 0.9888 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7018 -0.0790 -1.8180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5769 -1.1931 2.1767 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6447 -0.3719 -1.3395 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 4 3 1 1 4 5 1 0 5 6 1 0 6 7 1 0 7 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 2 0 12 13 1 0 13 14 1 0 14 15 1 6 14 16 1 0 16 17 1 0 17 18 1 0 18 19 2 0 18 20 1 0 14 21 1 0 21 22 2 0 21 23 1 0 13 24 1 0 6 25 1 6 6 2 1 0 16 10 1 0 9 4 1 0 10 23 1 6 17 4 1 0 1 26 1 0 1 27 1 0 3 28 1 0 3 29 1 0 5 30 1 0 5 31 1 0 7 32 1 0 7 33 1 0 8 34 1 0 8 35 1 0 9 36 1 1 11 37 1 0 12 38 1 0 13 39 1 6 15 40 1 0 15 41 1 0 15 42 1 0 16 43 1 1 17 44 1 6 24 45 1 0 25 46 1 0 M CHG 1 20 -1 M END

Standard InCHIKey	IXORZMNAPKEEDV-OBDJNFEBSA-N
Standard InCHI	InChI=1S/C19H22O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/p-1/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
SMILES	C=C1C[C@]23C[C@]1(CC[C@H]2[C@]12C=C[C@@H]([C@](C)([C@H]1[C@@H]3C(=O)[O-])C(=O)O2)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	346.14	Volume:	336.593 ? Van der Waals volume.
Dense:	1.028	LogP:	0.565 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.279 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.519 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	1.0	Rigid Bonds:	24.0
TPSA:	104.06 ? Topological Polar Surface Area.	H-Bond Acceptor:	6.0
H-Bond Donor:	3.0	Rings:	5.0
Heavy Atoms:	6.0

MedChem Properties

QED Drug-Likeness Score:	0.484	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	6.69	Fsp³:	0.684
MCE-18:	127.5 ? 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:	0	PAINS Alert:	0
Colloidal aggregators:	0.043	Fluc inhibitor:	0.001 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.058 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.201	Promiscuous compounds:	0.386

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-5.584	MDCK Permeability:	-4.912
Pgp-inhibitor:	0.0	Pgp-substrate:	0.021
PAMPA:	0.998 ? 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):	0.041
20% Bioavailability (F20%):	0.848	30% Bioavailability (F30%):	0.871
50% Bioavailability (F50%):	0.991

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.101	MRP1:	0.74
Plasma Protein Binding (PPB):	52.893%	Volume Distribution (VD):	-0.484
Fu:	46.701% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	0.998	BCRP inhibitor:	0.012
BSEP inhibitor:	0.314

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.001	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.0
HLM stability:	0.156 ? 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):

4.694

Half-life (T1/2):

2.486

ADMET: Toxicity

hERG Blockers:	0.016	hERG Blockers (10um):	0.03
Human Hepatotoxicity (H-HT):	0.841	Drug-induced Liver Injury (DILI):	0.766
AMES Toxicity:	0.528	Rat Oral Acute Toxicity:	0.521
Maximum Recommended Daily Dose:	0.81	Skin Sensitization:	0.957
Carcinogencity:	0.728	Eye Corrosion:	0.006
Eye Irritation:	0.918	Respiratory Toxicity:	0.767
Drug-induced Neurotoxicity:	0.17	Ototoxicity:	0.655
Hematotoxicity:	0.563	Drug-induced Nephrotoxicity:	0.882
Genotoxicity:	0.98	RPMI-8226 Immunitoxicity:	0.064
A549 Cytotoxicity:	0.059	Hek293 Cytotoxicity:	0.116
BCF:	0.183 ? 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:	2.864 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.534 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.675 ? 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
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11356-018-3422-z]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1111/j.1365-3040.1996.tb00393.x]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1172/JCI16309]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1371/journal.pone.0115359]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[10557354]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11034610]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11419736]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[11530998]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1175644]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12391014]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12812989]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12840027]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[12878451]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15084647]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1521032]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15230696]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[15314235]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15516765]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[16112079]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[16770722]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[1687010]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17116739]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17190852]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[17875433]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18270436]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18311922]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18544912]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[18799520]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[19425150]
NPO17039	Pharbitis nil	Species	Convolvulaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[19435339]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[19961175]
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2045817]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20506249]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20601097]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	faeces	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	urine	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	bile	n.a.	PMID[20708442]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[20876113]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20973550]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[21798258]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[2268561]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[22711758]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23315938]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23700450]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23717534]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23752203]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23793896]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23810710]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23811455]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23849114]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23868375]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[23919613]
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	seeds	n.a.	n.a.	PMID[23985009]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24101735]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24310066]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24399466]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24494566]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24558969]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[24816727]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[24967651]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25114169]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25181601]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25293588]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[25433632]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[25644343]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[26236990]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[26860358]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[27471436]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[28684180]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[31624503]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[3179836]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		PMID[31861466]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[32840573]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[32923433]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[33605546]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[33938153]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[347637]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35889256]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[35889256]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36677644]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[36867718]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38474654]
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]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38792127]
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]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[4696527]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[5432584]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[6121420]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[6780563]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	kernel	n.a.	PMID[7092570]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[8600370]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[8987136]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9192820]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	PMID[9800648]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12128	Ipomoea purpurea	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Petiole	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Protoplast	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1007/s00253-019-09627-z]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1007/s00253-019-09735-w]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1007/s12257-018-0497-9]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.bej.2018.05.023]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.biortech.2022.128178]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ces.2018.10.052]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ces.2020.115529]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.jbiotec.2018.07.001]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.jbiotec.2018.11.009]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.mec.2019.e00121]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.mec.2022.e00197]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.synbio.2017.10.002]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ymben.2016.07.001]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ymben.2017.04.004]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ymben.2019.05.002]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ymben.2021.03.010]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1016/j.ymben.2022.06.001]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1021/acs.jafc.0c06504]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1021/acssynbio.1c00480]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1039/D0GC03180A]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1128/AEM]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s12934-018-0984-x]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s12934-019-1127-8]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s12934-019-1136-7]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s12934-020-01309-0]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s13068-016-0593-z]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s13068-020-01773-1]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.3389/fmicb.2021.699235]
NPO65069	A new engineered strain of Yarrowia lipolytica	Species	n.a.	n.a.	n.a.	n.a.	n.a.	DOI[https://doi.org/10.3390/microorganisms7100472]
NPO20338	Mus musculus	Species	Muridae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO42012	Rosmarinus officinalis	Species	Lamiaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17039	Pharbitis nil	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12128	Ipomoea purpurea	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO12128	Ipomoea purpurea	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4446	Prunus davidiana	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17039	Pharbitis nil	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO17802	Simmondsia chinensis	Species	Simmondsiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17039	Pharbitis nil	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14992	Prunus persica	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12128	Ipomoea purpurea	Species	Convolvulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14149	Saccharina japonica	Species	Laminariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20824	Ecklonia kurome	Species	Lessoniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20338	Mus musculus	Species	Muridae	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
NPO17802	Simmondsia chinensis	Oil	n.a.	15.34	n.a.	n.a.	%	PMID[35889256]
NPO42012	Rosmarinus officinalis	Oil	n.a.	0.98	n.a.	n.a.	%	PMID[35889256]

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
Potency	15
Inhibition	10
Kd	2
GI50	55
IC50	8

Activity Type	# Activity
Individual protein	14
Cell line	64
Organism	5
Single protein	1
Others	6

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	79432.8	nM	PubChem BioAssay data set
NPT153	Individual protein	Androgen Receptor	Homo sapiens	Potency	n.a.	50118.7	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	231.1	nM	PubChem BioAssay data set
NPT163	Individual protein	Nuclear factor NF-kappa-B p105 subunit	Homo sapiens	Kd	=	216.0	nM	PMID[33062173]
NPT72	Individual protein	Solute carrier organic anion transporter family member 1B3	Homo sapiens	Inhibition	=	82.4	%	PMID[23571415]
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-5.65	%	PMID[23062825]
NPT73	Individual protein	Solute carrier organic anion transporter family member 1B1	Homo sapiens	Inhibition	=	102.4	%	PMID[23571415]
NPT446	Individual protein	Rap guanine nucleotide exchange factor 3	Homo sapiens	Potency	n.a.	100000.0	nM	PubChem BioAssay data set
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-1.002	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	-5.17	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	3.41	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	-1.11	%	PMID[23062825]
NPT56	Individual protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	707.9	nM	PubChem BioAssay data set
NPT721	Individual protein	Nuclear factor NF-kappa-B p65 subunit	Homo sapiens	Kd	=	13000.0	nM	PMID[33062173]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT347	Cell line	Lymphoblastoid cells	Homo sapiens	Potency	=	5011.9	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT572	Cell line	DMS-273	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT573	Cell line	M19-MEL	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT574	Cell line	XF498	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT575	Cell line	KM-20L2	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT576	Cell line	DMS-114	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT577	Cell line	RXF 631	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT578	Cell line	SNB-78	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT579	Cell line	DLD-1	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT1917	Cell line	CA46	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT2615	Cell line	HEK-293T	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT402	Cell line	Hs-578T	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT2107	Cell line	PSN1	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT2081	Cell line	HCC1599	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT937	Cell line	NCI-H446	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	20786.5	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	10417.9	nM	PubChem BioAssay data set
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	40.44	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.08	%	DOI[10.6019/CHEMBL4495565]
NPT22853	Cell line	RCK8	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	61130.6	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	19460.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	27539.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	9753.3	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	54846.9	nM	PubChem BioAssay data set
NPT22854	Cell line	SUD4	Homo sapiens	IC50	>	10000.0	nM	PMID[33062173]

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 NPC9848 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	17685
0.1-0.2	30658
0.2-0.3	1514
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	Natural Product ID
0.7937	Intermediate Similarity	NPC312017

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC9848 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	6264
0.1-0.2	2815
0.2-0.3	71
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