NPASS Compound

Natural Product: NPC207554

Natural Product ID	NPC207554
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Tryptanthrin
IUPAC Name	indolo[2,1-b]quinazoline-6,12-dione
Synonyms	GNF-Pf-2691; TCMDC-125859
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL306946
PubChem CID	73549
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000002] Organoheterocyclic compounds [CHEMONTID:0004788] Diazanaphthalenes [CHEMONTID:0004789] Benzodiazines [CHEMONTID:0000485] Quinazolines [CHEMONTID:0002087] Indoloquinazolines

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 27 30 0 0 0 0 0 0 0 0999 V2000 -4.0318 0.3133 -1.7152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3319 1.3352 -0.8278 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3583 1.7053 0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1168 1.1045 0.1312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8146 0.0883 -0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7824 -0.2903 -1.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5698 -0.5040 -0.6852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -1.4182 -1.4902 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3595 -0.1164 0.2144 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6869 -0.5835 0.4515 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4468 -1.5706 -0.1519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7313 -1.8202 0.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3190 -1.1175 1.3242 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5557 -0.1360 1.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2626 0.1227 1.4874 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2334 1.0697 1.9042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3726 1.8999 2.8319 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0487 0.8771 1.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1688 1.4640 1.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7819 0.0057 -2.4359 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3103 1.8022 -0.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6077 2.5036 0.7630 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5240 -1.0926 -2.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0099 -2.1323 -0.9646 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3564 -2.5950 -0.1728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3314 -1.3323 1.6501 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0060 0.4175 2.7314 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 2 3 1 0 3 4 2 0 4 5 1 0 5 6 2 0 5 7 1 0 7 8 2 0 7 9 1 0 9 10 1 0 10 11 2 0 11 12 1 0 12 13 2 0 13 14 1 0 14 15 2 0 15 16 1 0 16 17 2 0 16 18 1 0 18 19 2 0 6 1 1 0 18 9 1 0 19 4 1 0 15 10 1 0 1 20 1 0 2 21 1 0 3 22 1 0 6 23 1 0 11 24 1 0 12 25 1 0 13 26 1 0 14 27 1 0 M END

Standard InCHIKey	VQQVWGVXDIPORV-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C15H8N2O2/c18-13-10-6-2-4-8-12(10)17-14(13)16-11-7-3-1-5-9(11)15(17)19/h1-8H
SMILES	c1ccc2c(c1)c(=O)n1-c3ccccc3C(=O)c1n2

Calculated Properties

Physi-Chem Properties

Molecular Weight:	248.06	Volume:	249.616 ? Van der Waals volume.
Dense:	0.994	LogP:	2.125 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	2.338 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.908 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	0.0	Rigid Bonds:	22.0
TPSA:	51.96 ? Topological Polar Surface Area.	H-Bond Acceptor:	4.0
H-Bond Donor:	0.0	Rings:	4.0
Heavy Atoms:	4.0

MedChem Properties

QED Drug-Likeness Score:	0.478	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	1.939	Fsp³:	0.0
MCE-18:	40.0 ? 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:	0	PAINS Alert:	0
Colloidal aggregators:	0.284	Fluc inhibitor:	0.062 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.716 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.442 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.481	Promiscuous compounds:	0.61

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-4.171	MDCK Permeability:	-4.492
Pgp-inhibitor:	0.989	Pgp-substrate:	0.003
PAMPA:	0.128 ? 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):	0.007
20% Bioavailability (F20%):	0.002	30% Bioavailability (F30%):	0.094
50% Bioavailability (F50%):	0.198

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.143	MRP1:	0.165
Plasma Protein Binding (PPB):	94.99%	Volume Distribution (VD):	-0.449
Fu:	5.394% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.861
OATP1B3 inhibitor:	0.985	BCRP inhibitor:	0.319
BSEP inhibitor:	0.994

ADMET: Metabolism

CYP1A2-inhibitor:	0.949	CYP1A2-substrate:	0.704
CYP2C19-inhibitor:	0.047	CYP2C19-substrate:	0.973
CYP2C9-inhibitor:	0.193	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.162	CYP2D6-substrate:	0.459
CYP3A4-inhibitor:	0.035	CYP3A4-substrate:	0.007
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	1.0
HLM stability:	0.722 ? 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):

2.887

Half-life (T1/2):

1.151

ADMET: Toxicity

hERG Blockers:	0.204	hERG Blockers (10um):	0.585
Human Hepatotoxicity (H-HT):	0.722	Drug-induced Liver Injury (DILI):	0.684
AMES Toxicity:	0.834	Rat Oral Acute Toxicity:	0.426
Maximum Recommended Daily Dose:	0.482	Skin Sensitization:	0.555
Carcinogencity:	0.786	Eye Corrosion:	0.006
Eye Irritation:	0.863	Respiratory Toxicity:	0.599
Drug-induced Neurotoxicity:	0.898	Ototoxicity:	0.365
Hematotoxicity:	0.674	Drug-induced Nephrotoxicity:	0.532
Genotoxicity:	0.912	RPMI-8226 Immunitoxicity:	0.082
A549 Cytotoxicity:	0.209	Hek293 Cytotoxicity:	0.416
BCF:	1.264 ? 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:	4.313 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.041 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.971 ? 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
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/BF00714468]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	DOI[10.1007/s11306-014-0728-9]
NPO31573	Polygonum tinctorium	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2004.07.004]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003Ã¢â‚¬â€œ2005	DOI[10.1016/j.jfca.2006.05.007]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jplph.2011.12.019]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)89267-5]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0031-9422(00)98060-9]
NPO15810	Zea mays	Species	Poaceae	Eukaryota		n.a.	n.a.	DOI[10.1021/jf00055a023]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1038/sdata.2014.29]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1042/bst0160071]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1093/jxb/erx356]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1111/j.1365-3040.1996.tb00393.x]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	1996-Sep	PMID[10352947]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[11171227]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[11539687]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11559179]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[11678654]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12379786]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	PMID[12576668]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713418]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12882150]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	Himeji City, Japan	n.a.	PMID[15053555]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15666542]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15787451]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15877880]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17764147]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18001808]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18270436]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	Northeastern Regional Plant Introduction Station at Geneva	1966, 1967, and 1968 crop seasons	PMID[18460139]
NPO4147	Phaius mishmensis	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18507473]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20954721]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21080643]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	husk	n.a.	PMID[21574561]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	leaf	n.a.	PMID[21574561]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	Roots	Anhui, China	n.a.	PMID[22694318]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[23292602]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23479199]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23507362]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23793896]
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota	venom	n.a.	n.a.	PMID[24050254]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[24967651]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	seed	n.a.	PMID[25891114]
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	PMID[28256122]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[2831703]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29762032]
NPO40957	Wrightia hanleyi	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[30295480]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	Roots	n.a.	n.a.	PMID[32004936]
NPO10585	Yarrowia lipolytica	Species	Dipodascaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34751575]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36500609]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37980871]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39053741]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	trunk bark	n.a.	PMID[556731]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8987503]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	pollen	n.a.	PMID[8987503]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9069	Persicaria tinctoria	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31404	Bufo melanostictus	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8733	Duttaphrynus melanostictus	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4147	Phaius mishmensis	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31573	Polygonum tinctorium	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO17272	Cotoneaster simonsii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Cob	n.a.	n.a.	Database[FooDB]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Husk Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Pollen Or Spore	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Seed Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	Seed Oil	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Silk Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Silk Stigma Style	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]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tuber	n.a.	n.a.	Database[FooDB]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	Tubers	n.a.		Database[FooDB]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31573	Polygonum tinctorium	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31404	Bufo melanostictus	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30651	Folium polygoni	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO5812	Indigo naturalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO10585	Yarrowia lipolytica	Species	Dipodascaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[https://doi.org/10.1186/s13068-019-1636-z]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	fruit	n.a.	Database[MetaboLights]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO5812	Indigo naturalis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO9069	Persicaria tinctoria	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8733	Duttaphrynus melanostictus	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8277	Folium polygoni tinctorii	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO31050	Isatis indigotica	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31404	Bufo melanostictus	Species	Bufonidae	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]
NPO31303	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO31573	Polygonum tinctorium	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO9069	Persicaria tinctoria	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO15810	Zea mays	Species	Poaceae	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]
NPO11981	Bufo gargarizans	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17694	Nicotiana tabacum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21080	Solanum lycopersicum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4582	Baphicacanthus cusia	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17272	Cotoneaster simonsii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4359	Solanum tuberosum	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10585	Yarrowia lipolytica	Species	Dipodascaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12310	Viburnum orientale	Species	Adoxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9069	Persicaria tinctoria	Species	Polygonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15089	Stylocheilus longicaudus	Species	Aplysiidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15346	Remijia bicolorata	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8733	Duttaphrynus melanostictus	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9507	Agathosma mundtii	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4554	Isatis tinctoria	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7530	Cucumis sativus	Species	Cucurbitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4147	Phaius mishmensis	Species	Orchidaceae	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

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
IC50	49
Potency	33
AC50	2
EC50	3
Inhibition	31
Ki	4
Ratio IC50	1
Kd	3
GI50	78
XC50	1
Schizont size	1
MIC	12
Activity	5
Stability	1
Ratio	1
MBC90	1
MIC>90	1
IC50 relative	1
CC50	4
ID50	2

Activity Type	# Activity
Individual protein	60
Cell line	111
Organism	40
Subcellular	1
Unchecked	1
Single protein	6
Others	15

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT31	Individual protein	Cyclooxygenase-2	Homo sapiens	IC50	=	64.0	nM	PMID[23146282]
NPT1197	Individual protein	Huntingtin	Homo sapiens	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT1038	Individual protein	Histone-lysine N-methyltransferase MLL	Homo sapiens	Potency	=	31622.8	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	5173.5	nM	PubChem BioAssay data set
NPT2866	Individual protein	Replicative DNA helicase	Mycobacterium tuberculosis	AC50	=	1078.0	nM	PubChem BioAssay data set
NPT2867	Individual protein	Protein RecA	Mycobacterium tuberculosis	EC50	=	643.0	nM	PubChem BioAssay data set
NPT2866	Individual protein	Replicative DNA helicase	Mycobacterium tuberculosis	AC50	>	380000.0	nM	PubChem BioAssay data set
NPT154	Individual protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT1044	Individual protein	DNA topoisomerase II alpha	Homo sapiens	Inhibition	=	4.54	%	PMID[22819942]
NPT10	Individual protein	Geminin	Homo sapiens	Potency	n.a.	1158.2	nM	PubChem BioAssay data set
NPT159	Individual protein	Aberrant vpr protein	Human immunodeficiency virus 1	Potency	n.a.	3548.1	nM	PubChem BioAssay data set
NPT109	Individual protein	Cytochrome P450 3A4	Homo sapiens	Inhibition	=	12.0	%	PMID[23360475]
NPT213	Individual protein	Cytochrome P450 2C19	Homo sapiens	Inhibition	=	9.0	%	PMID[23360475]
NPT212	Individual protein	Cytochrome P450 2C9	Homo sapiens	Inhibition	=	25.0	%	PMID[23360475]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	53.7	nM	PMID[24099220]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	7150.0	nM	PMID[24099220]
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	Ki	=	4810.0	nM	PMID[24099220]
NPT105	Individual protein	Muscleblind-like protein 1	Homo sapiens	Potency	n.a.	1412.5	nM	PubChem BioAssay data set
NPT152	Individual protein	Nuclear factor erythroid 2-related factor 2	Homo sapiens	Potency	n.a.	6513.1	nM	PubChem BioAssay data set
NPT1078	Individual protein	Indoleamine 2,3-dioxygenase	Homo sapiens	IC50	=	498700.0	nM	PMID[28720329]
NPT1426	Individual protein	c-Jun N-terminal kinase 1	Homo sapiens	Kd	=	23000.0	nM	PMID[30347329]
NPT3239	Individual protein	Nerve growth factor receptor Trk-A	Homo sapiens	Kd	=	9200.0	nM	PMID[30347329]
NPT3270	Individual protein	Neurotrophic tyrosine kinase receptor type 2	Homo sapiens	Kd	=	7200.0	nM	PMID[30347329]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	=	900.0	nM	PMID[30773421]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	=	3940.0	nM	PMID[30321802]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	Ki	=	581.0	nM	PMID[30321802]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	=	194.0	nM	PMID[30321802]
NPT2961	Individual protein	Tryptophan 2,3-dioxygenase	Homo sapiens	IC50	=	140.0	nM	PMID[30321802]
NPT483	Individual protein	Prelamin-A/C	Homo sapiens	Potency	=	354.8	nM	PubChem BioAssay data set
NPT537	Individual protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7924.5	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	7062.7	nM	PubChem BioAssay data set
NPT55	Individual protein	Putative fructose-1,6-bisphosphate aldolase	Giardia intestinalis	Potency	=	6294.6	nM	PubChem BioAssay data set
NPT531	Individual protein	Nuclear receptor ROR-gamma	Mus musculus	Potency	=	11220.2	nM	PubChem BioAssay data set
NPT944	Individual protein	Glucose transporter	Leishmania mexicana	Inhibition	=	-3.28	%	DOI[10.6019/CHEMBL3433997]
NPT54	Individual protein	Nonstructural protein 1	Influenza A virus	Potency	=	1122.0	nM	PubChem BioAssay data set
NPT538	Individual protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	2818.4	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	21331.3	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-2.13	%	PMID[23062825]
NPT26497	Single protein	Indoleamine 2,3-dioxygenase 2	Homo sapiens	IC50	=	5000.0	nM	PMID[27475108]
NPT26497	Single protein	Indoleamine 2,3-dioxygenase 2	Homo sapiens	IC50	=	17300.0	nM	PMID[27475108]
NPT26497	Single protein	Indoleamine 2,3-dioxygenase 2	Homo sapiens	Ki	=	15200.0	nM	PMID[27475108]
NPT26497	Single protein	Indoleamine 2,3-dioxygenase 2	Homo sapiens	Ratio IC50	=	29.7	n.a.	PMID[27475108]
NPT612	Individual protein	Canalicular multispecific organic anion transporter 1	Homo sapiens	Inhibition	>	30.0	%	PMID[28675836]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	21.13	%	DOI[10.6019/CHEMBL4495564]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	10.32	%	DOI[10.6019/CHEMBL4495564]
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	Inhibition	=	103.79	%	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	=	82.69	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT692	Individual protein	Histone deacetylase 6	Homo sapiens	IC50	=	3286.0	nM	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	=	68.59	%	HDAC6 screening dataset using tau-based substrate in an enzymatic assay yields selective inhibitors and activators
NPT51	Individual protein	Microtubule-associated protein tau	Homo sapiens	Potency	=	17782.8	nM	PubChem BioAssay data set
NPT8	Individual protein	DNA polymerase iota	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	35.31	%	PMID[23062825]
NPT535	Individual protein	Parathyroid hormone receptor	Homo sapiens	Potency	n.a.	3162.3	nM	PubChem BioAssay data set
NPT943	Individual protein	Hexose transporter 1	Plasmodium falciparum	Inhibition	=	-2.55	%	DOI[10.6019/CHEMBL3433997]
NPT56	Individual protein	Beta-lactamase AmpC	Escherichia coli K-12	Potency	=	891.3	nM	PubChem BioAssay data set
NPT443	Individual protein	Histone acetyltransferase GCN5	Homo sapiens	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	1635.3	nM	PubChem BioAssay data set
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	150.0	nM	PMID[22819942]
NPT942	Individual protein	Glucose transporter	Homo sapiens	Inhibition	=	-2.52	%	DOI[10.6019/CHEMBL3433997]
NPT570	Individual protein	Arachidonate 5-lipoxygenase	Homo sapiens	IC50	=	200000.0	nM	PMID[28720329]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	=	30000.0	nM	PMID[12161121]
NPT380	Cell line	U-251	Homo sapiens	GI50	=	100000.0	nM	PMID[12161121]
NPT323	Cell line	SW-620	Homo sapiens	GI50	=	5000.0	nM	PMID[12161121]
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	=	15000.0	nM	PMID[12161121]
NPT387	Cell line	M14	Homo sapiens	GI50	=	15000.0	nM	PMID[12161121]
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	=	2500.0	nM	PMID[12161121]
NPT90	Cell line	DU-145	Homo sapiens	GI50	=	400.0	nM	PMID[12161121]
NPT376	Cell line	A498	Homo sapiens	GI50	=	950.0	nM	PMID[12161121]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	11100.0	nM	PMID[18507473]
NPT397	Cell line	NCI-H460	Homo sapiens	IC50	=	9000.0	nM	PMID[18507473]
NPT395	Cell line	SF-268	Homo sapiens	IC50	=	24400.0	nM	PMID[18507473]
NPT65	Cell line	HepG2	Homo sapiens	Inhibition	=	9.0	%	PMID[20485427]
NPT65	Cell line	HepG2	Homo sapiens	Potency	n.a.	3981.1	nM	PubChem BioAssay data set
NPT368	Cell line	SN12C	Homo sapiens	GI50	n.a.	12618.28	nM	PubChem BioAssay data set
NPT367	Cell line	MDA-N	Homo sapiens	GI50	n.a.	18197.01	nM	PubChem BioAssay data set
NPT370	Cell line	NCI-H23	Homo sapiens	GI50	n.a.	9727.47	nM	PubChem BioAssay data set
NPT369	Cell line	ACHN	Homo sapiens	GI50	n.a.	1995.26	nM	PubChem BioAssay data set
NPT371	Cell line	UO-31	Homo sapiens	GI50	n.a.	5058.25	nM	PubChem BioAssay data set
NPT372	Cell line	HOP-92	Homo sapiens	GI50	n.a.	44463.13	nM	PubChem BioAssay data set
NPT116	Cell line	HL-60	Homo sapiens	GI50	n.a.	3706.81	nM	PubChem BioAssay data set
NPT374	Cell line	SF-539	Homo sapiens	GI50	n.a.	20749.14	nM	PubChem BioAssay data set
NPT90	Cell line	DU-145	Homo sapiens	GI50	n.a.	10690.55	nM	PubChem BioAssay data set
NPT373	Cell line	SK-MEL-5	Homo sapiens	GI50	n.a.	13122.0	nM	PubChem BioAssay data set
NPT375	Cell line	Malme-3M	Homo sapiens	GI50	n.a.	13396.77	nM	PubChem BioAssay data set
NPT376	Cell line	A498	Homo sapiens	GI50	n.a.	18155.16	nM	PubChem BioAssay data set
NPT111	Cell line	K562	Homo sapiens	GI50	n.a.	3184.2	nM	PubChem BioAssay data set
NPT377	Cell line	OVCAR-3	Homo sapiens	GI50	n.a.	4539.42	nM	PubChem BioAssay data set
NPT112	Cell line	MOLT-4	Homo sapiens	GI50	n.a.	7943.28	nM	PubChem BioAssay data set
NPT379	Cell line	HOP-62	Homo sapiens	GI50	n.a.	12133.89	nM	PubChem BioAssay data set
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	n.a.	22335.72	nM	PubChem BioAssay data set
NPT380	Cell line	U-251	Homo sapiens	GI50	n.a.	3341.95	nM	PubChem BioAssay data set
NPT381	Cell line	OVCAR-8	Homo sapiens	GI50	n.a.	5794.29	nM	PubChem BioAssay data set
NPT382	Cell line	OVCAR-5	Homo sapiens	GI50	n.a.	15995.58	nM	PubChem BioAssay data set
NPT383	Cell line	SNB-19	Homo sapiens	GI50	n.a.	25003.45	nM	PubChem BioAssay data set
NPT82	Cell line	MDA-MB-231	Homo sapiens	GI50	n.a.	16672.47	nM	PubChem BioAssay data set
NPT385	Cell line	SR	Homo sapiens	GI50	n.a.	8472.27	nM	PubChem BioAssay data set
NPT384	Cell line	TK-10	Homo sapiens	GI50	n.a.	43251.38	nM	PubChem BioAssay data set
NPT323	Cell line	SW-620	Homo sapiens	GI50	n.a.	20796.97	nM	PubChem BioAssay data set
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	n.a.	15346.17	nM	PubChem BioAssay data set
NPT386	Cell line	KM12	Homo sapiens	GI50	n.a.	6622.17	nM	PubChem BioAssay data set
NPT387	Cell line	M14	Homo sapiens	GI50	n.a.	5649.37	nM	PubChem BioAssay data set
NPT389	Cell line	RPMI-8226	Homo sapiens	GI50	n.a.	1039.92	nM	PubChem BioAssay data set
NPT388	Cell line	NCI-H322M	Homo sapiens	GI50	n.a.	11324.0	nM	PubChem BioAssay data set
NPT390	Cell line	LOX IMVI	Homo sapiens	GI50	n.a.	4436.09	nM	PubChem BioAssay data set
NPT456	Cell line	OVCAR-4	Homo sapiens	GI50	n.a.	19054.61	nM	PubChem BioAssay data set
NPT457	Cell line	BT-549	Homo sapiens	GI50	n.a.	14554.59	nM	PubChem BioAssay data set
NPT147	Cell line	SK-MEL-2	Homo sapiens	GI50	n.a.	10092.53	nM	PubChem BioAssay data set
NPT81	Cell line	A549	Homo sapiens	GI50	n.a.	2588.21	nM	PubChem BioAssay data set
NPT392	Cell line	SNB-75	Homo sapiens	GI50	n.a.	30831.88	nM	PubChem BioAssay data set
NPT391	Cell line	HCC 2998	Homo sapiens	GI50	n.a.	29376.5	nM	PubChem BioAssay data set
NPT393	Cell line	HCT-116	Homo sapiens	GI50	n.a.	5861.38	nM	PubChem BioAssay data set
NPT148	Cell line	HCT-15	Homo sapiens	GI50	n.a.	3597.49	nM	PubChem BioAssay data set
NPT395	Cell line	SF-268	Homo sapiens	GI50	n.a.	19906.73	nM	PubChem BioAssay data set
NPT394	Cell line	EKVX	Homo sapiens	GI50	n.a.	13427.65	nM	PubChem BioAssay data set
NPT83	Cell line	MCF7	Homo sapiens	GI50	n.a.	7194.49	nM	PubChem BioAssay data set
NPT306	Cell line	PC-3	Homo sapiens	GI50	n.a.	648.63	nM	PubChem BioAssay data set
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	n.a.	100000.0	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	GI50	n.a.	8871.56	nM	PubChem BioAssay data set
NPT398	Cell line	UACC-62	Homo sapiens	GI50	n.a.	3689.78	nM	PubChem BioAssay data set
NPT397	Cell line	NCI-H460	Homo sapiens	GI50	n.a.	1435.49	nM	PubChem BioAssay data set
NPT308	Cell line	CAKI-1	Homo sapiens	GI50	n.a.	12331.05	nM	PubChem BioAssay data set
NPT400	Cell line	MDA-MB-435	Homo sapiens	GI50	n.a.	1853.53	nM	PubChem BioAssay data set
NPT458	Cell line	IGROV-1	Homo sapiens	GI50	n.a.	23014.42	nM	PubChem BioAssay data set
NPT399	Cell line	SF-295	Homo sapiens	GI50	n.a.	4285.49	nM	PubChem BioAssay data set
NPT402	Cell line	Hs-578T	Homo sapiens	GI50	n.a.	17139.57	nM	PubChem BioAssay data set
NPT401	Cell line	786-0	Homo sapiens	GI50	n.a.	28248.8	nM	PubChem BioAssay data set
NPT403	Cell line	UACC-257	Homo sapiens	GI50	n.a.	3019.95	nM	PubChem BioAssay data set
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	n.a.	9078.21	nM	PubChem BioAssay data set
NPT405	Cell line	NCI-H226	Homo sapiens	GI50	n.a.	30902.95	nM	PubChem BioAssay data set
NPT139	Cell line	HT-29	Homo sapiens	GI50	n.a.	14757.07	nM	PubChem BioAssay data set
NPT170	Cell line	SK-MEL-28	Homo sapiens	GI50	n.a.	15812.48	nM	PubChem BioAssay data set
NPT407	Cell line	COLO 205	Homo sapiens	GI50	n.a.	12764.39	nM	PubChem BioAssay data set
NPT406	Cell line	RXF 393	Homo sapiens	GI50	n.a.	28054.34	nM	PubChem BioAssay data set
NPT396	Cell line	T47D	Homo sapiens	IC50	=	14290.0	nM	PMID[22819942]
NPT148	Cell line	HCT-15	Homo sapiens	IC50	=	8490.0	nM	PMID[22819942]
NPT90	Cell line	DU-145	Homo sapiens	IC50	=	6220.0	nM	PMID[22819942]
NPT71	Cell line	HEK293	Homo sapiens	IC50	=	4110.0	nM	PMID[22819942]
NPT2419	Cell line	HT-1376	Homo sapiens	Activity	=	10.0	uM	PMID[22819942]
NPT492	Cell line	Caco-2	Homo sapiens	Ratio	>	1.0	n.a.	PMID[23360475]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	>	8.0	ug.mL-1	PMID[23360475]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	0.3054	ug.mL-1	PMID[25654185]
NPT111	Cell line	K562	Homo sapiens	IC50	=	5000.0	nM	PMID[28720329]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	8000.0	nM	PMID[28720329]
NPT83	Cell line	MCF7	Homo sapiens	IC50	=	580.0	nM	PMID[28720329]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	2000.0	nM	PMID[28720329]
NPT111	Cell line	K562	Homo sapiens	IC50	=	15000.0	nM	PMID[28720329]
NPT112	Cell line	MOLT-4	Homo sapiens	IC50	=	10000.0	nM	PMID[28720329]
NPT116	Cell line	HL-60	Homo sapiens	IC50	=	5000.0	nM	PMID[28720329]
NPT111	Cell line	K562	Homo sapiens	Activity	=	52.2	%	PMID[28720329]
NPT111	Cell line	K562	Homo sapiens	Activity	=	33.4	%	PMID[28720329]
NPT111	Cell line	K562	Homo sapiens	Activity	=	21.9	%	PMID[28720329]
NPT111	Cell line	K562	Homo sapiens	IC50	=	8.8	ug.mL-1	PMID[28720329]
NPT189	Cell line	Vero	Chlorocebus aethiops	IC50	>	100.0	ug.mL-1	PMID[30295480]
NPT404	Cell line	CCRF-CEM	Homo sapiens	GI50	=	14470.0	nM	PMID[32712536]
NPT404	Cell line	CCRF-CEM	Homo sapiens	IC50	=	44360.0	nM	PMID[32712536]
NPT380	Cell line	U-251	Homo sapiens	GI50	=	100000.0	nM	PMID[36375335]
NPT387	Cell line	M14	Homo sapiens	GI50	=	15000.0	nM	PMID[36375335]
NPT378	Cell line	NCI/ADR-RES	Homo sapiens	GI50	=	30000.0	nM	PMID[36375335]
NPT323	Cell line	SW-620	Homo sapiens	GI50	=	5000.0	nM	PMID[36375335]
NPT111	Cell line	K562	Homo sapiens	IC50	=	6.3	ug.mL-1	PMID[36375335]
NPT762	Cell line	A-431	Homo sapiens	IC50	=	9000.0	nM	PMID[36375335]
NPT376	Cell line	A498	Homo sapiens	GI50	=	950.0	nM	PMID[36375335]
NPT146	Cell line	SK-OV-3	Homo sapiens	GI50	=	2500.0	nM	PMID[36375335]
NPT455	Cell line	NCI-H522	Homo sapiens	GI50	=	15000.0	nM	PMID[36375335]
NPT2027	Cell line	SK-N-DZ	Homo sapiens	IC50	=	14000.0	nM	PMID[36375335]
NPT90	Cell line	DU-145	Homo sapiens	GI50	=	400.0	nM	PMID[36375335]
NPT519	Cell line	SH-SY5Y	Homo sapiens	IC50	=	22000.0	nM	PMID[36375335]
NPT466	Cell line	U-937	Homo sapiens	IC50	=	3.1	ug.mL-1	PMID[36375335]
NPT65	Cell line	HepG2	Homo sapiens	IC50 relative	=	4300.0	nM	ECBD screening data for assay EOS300108
NPT113	Cell line	RAW264.7	Mus musculus	Inhibition	=	31.3	%	PMID[36450214]
NPT1229	Cell line	Huh-7	Homo sapiens	CC50	>	10000.0	nM	PMID[18579783]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Inhibition	=	80.0	%	PMID[20485427]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Inhibition	=	93.0	%	PMID[20485427]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	XC50	=	856.44	nM	PMID[20485427]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Inhibition	=	4.0	%	PMID[20485427]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	211.7	nM	PMID[18579783]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	EC50	=	275.6	nM	PMID[18579783]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	3.7	nM	PubChem BioAssay data set
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Potency	n.a.	329.4	nM	PubChem BioAssay data set
NPT433	Subcellular	Liver microsomes	Homo sapiens	Stability	=	15.0	%	PMID[23360475]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	9.2	%	DOI[10.21203/rs.3.rs-23951/v1]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.17	%	DOI[10.6019/CHEMBL4495565]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.08	%	DOI[10.6019/CHEMBL4495565]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	Activity	=	100.0	ng/ml	PMID[33823394]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	288.0	nM	PMID[33823394]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	0.069	ug.mL-1	PMID[33823394]
NPT28438	Unchecked	Unchecked	n.a.	IC50	=	15800.0	nM	PMID[36375335]
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	114.0	nM	PMID[33823394]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	10.0	ug.mL-1	PMID[22819942]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	0.5	ug.mL-1	PMID[26253635]
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	6.0	ug.mL-1	PMID[26253635]
NPT1513	Organism	Mycobacterium avium	Mycobacterium avium	MIC	=	4.0	ug.mL-1	PMID[26253635]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.0	ug.mL-1	PMID[30295480]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC>90	=	7.59	ug ml-1	PMID[30295480]
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	1.6e-05	ug.mL-1	PMID[28628823]
NPT19	Organism	Escherichia coli	Escherichia coli	GI50	=	2.25	ug.mL-1	PMID[20373766]
NPT523	Organism	Malassezia furfur	Malassezia furfur	MIC	=	4.0	ug.mL-1	PMID[28720329]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	=	0.5	ug.mL-1	PMID[28720329]
NPT2	Others	Unspecified	n.a.	IC50	=	195.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	n.a.	330.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	IC50	n.a.	2800.0	nM	PubChem BioAssay data set
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	IC50	=	225.1	nM	PMID[22096101]
NPT475	Organism	Plasmodium yoelii	Plasmodium yoelii	Schizont size	=	89.55	um	PMID[22096101]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	2511.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	707.9	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	501.2	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Inhibition	=	68.44	%	PMID[22819942]
NPT2	Others	Unspecified	n.a.	Inhibition	=	4.09	%	PMID[22819942]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MIC	=	1.0	ug.mL-1	PMID[26253635]
NPT790	Organism	Mycobacterium tuberculosis H37Rv	Mycobacterium tuberculosis H37Rv	MBC90	=	1.0	ug ml-1	PMID[23360475]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	10000.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	8912.5	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	16360.1	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	ID50	=	0.031	uM	PMID[18824607]
NPT2	Others	Unspecified	n.a.	CC50	n.a.	17498.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	CC50	>	20000.0	nM	PubChem BioAssay data set
NPT486	Organism	Toxoplasma gondii	Toxoplasma gondii	ID50	=	0.14	uM	PMID[23321561]

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	41.0	%	PMID[28720329]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	42.0	%	PMID[28720329]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	46.0	%	PMID[28720329]
NPT29	Organism	Rattus norvegicus	Rattus norvegicus	Inhibition	=	80.0	%	PMID[28720329]

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference
Homo sapiens	n.a.	permeability	=	601.0	ucm/s	PMID[23360475]
Homo sapiens	n.a.	permeability	=	225.0	ucm/s	PMID[23360475]

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 NPC207554 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	31050
0.1-0.2	18115
0.2-0.3	652
0.3-0.4	28
0.4-0.5	3
0.5-0.6	8
0.6-0.7	1
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
0.6964	Remote Similarity	NPC150308
0.5645	Remote Similarity	NPC475594
0.5517	Remote Similarity	NPC83214
0.5397	Remote Similarity	NPC88970
0.5385	Remote Similarity	NPC474081
0.5385	Remote Similarity	NPC474041
0.5385	Remote Similarity	NPC473815
0.5231	Remote Similarity	NPC471130
0.5224	Remote Similarity	NPC475761

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC207554 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4018
0.1-0.2	4965
0.2-0.3	162
0.3-0.4	2
0.4-0.5	1
0.5-0.6	0
0.6-0.7	2
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
0.6111	Remote Similarity	NPD1920	Phase 4
0.6	Remote Similarity	NPD1919	Approved

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