NPASS Compound

Natural Product: NPC33666

Natural Product ID	NPC33666
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	GUBGYTABKSRVRQ-UHFFFAOYSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	294
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0004603] Organic oxygen compounds [CHEMONTID:0000323] Organooxygen compounds [CHEMONTID:0000011] Carbohydrates and carbohydrate conjugates [CHEMONTID:0002105] Glycosyl compounds [CHEMONTID:0002207] O-glycosyl compounds

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 45 46 0 0 0 0 0 0 0 0999 V2000 3.6512 -2.0627 -0.7440 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8182 -1.0897 0.0381 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6495 0.1424 0.2910 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8850 1.3214 -0.2838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5334 1.3325 0.3719 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8440 -0.0159 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6212 -0.7953 -0.6168 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4161 0.2174 -0.2224 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4472 -0.1588 0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -1.2493 -0.1570 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3751 -0.8827 -1.6142 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1441 -0.4802 -2.1492 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3462 -1.6553 0.4491 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2484 -0.6677 0.7562 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6706 0.4771 1.5170 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3583 0.9734 0.9867 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6519 1.8048 -0.1154 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5588 0.0700 2.8622 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9755 -0.2262 -0.3501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7734 2.3527 -0.2280 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5455 2.5013 0.0108 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9070 0.0741 -0.2977 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9947 -1.5906 -2.0011 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 -3.0336 -0.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5957 -2.2229 -0.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6123 -1.5564 1.0269 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7602 0.3572 1.3928 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7681 1.1404 -1.3625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6375 1.6416 1.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9004 -0.4929 1.2365 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0726 -0.6185 1.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4973 -2.1358 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1304 -0.0903 -1.7735 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6898 -1.7893 -2.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2369 0.3856 -2.6492 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0167 -1.1451 1.4345 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4149 1.3103 1.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8628 1.5414 1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0087 2.5584 -0.0508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9584 -0.6979 2.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4639 0.5906 -0.0836 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9820 2.3983 -1.1938 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4876 3.1762 -0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5433 0.6085 0.2509 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1088 -2.3186 -2.6676 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 10 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 14 19 1 0 5 20 1 0 4 21 1 0 3 22 1 0 1 23 1 0 7 2 1 0 16 9 1 0 1 24 1 0 1 25 1 0 2 26 1 0 3 27 1 0 4 28 1 0 5 29 1 0 6 30 1 0 9 31 1 0 10 32 1 0 11 33 1 0 11 34 1 0 12 35 1 0 14 36 1 0 15 37 1 0 16 38 1 0 17 39 1 0 18 40 1 0 19 41 1 0 20 42 1 0 21 43 1 0 22 44 1 0 23 45 1 0 M END

Standard InCHIKey	GUBGYTABKSRVRQ-UHFFFAOYSA-N
Standard InCHI	InChI=1S/C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17/h3-20H,1-2H2
SMILES	C(C1C(C(C(C(O1)OC1C(CO)OC(C(C1O)O)O)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	342.12	Volume:	295.688 ? Van der Waals volume.
Dense:	1.157	LogP:	-3.596 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	-2.758 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-0.036 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	4.0	Rigid Bonds:	12.0
TPSA:	189.53 ? Topological Polar Surface Area.	H-Bond Acceptor:	11.0
H-Bond Donor:	8.0	Rings:	2.0
Heavy Atoms:	11.0

MedChem Properties

QED Drug-Likeness Score:	0.243	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	4.282	Fsp³:	1.0
MCE-18:	45.333 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Rejected
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.0	Fluc inhibitor:	0.001 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.041 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.004 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.572	Promiscuous compounds:	0.097

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.742	MDCK Permeability:	-4.974
Pgp-inhibitor:	0.0	Pgp-substrate:	0.986
PAMPA:	1.0 ? 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):	0.999
20% Bioavailability (F20%):	0.866	30% Bioavailability (F30%):	0.997
50% Bioavailability (F50%):	0.995

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.023	MRP1:	0.828
Plasma Protein Binding (PPB):	19.828%	Volume Distribution (VD):	-0.65
Fu:	79.904% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.0
OATP1B3 inhibitor:	0.108	BCRP inhibitor:	0.088
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.001	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.956	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:	0.036
HLM stability:	0.0 ? 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):

1.145

Half-life (T1/2):

2.382

ADMET: Toxicity

hERG Blockers:	0.017	hERG Blockers (10um):	0.221
Human Hepatotoxicity (H-HT):	0.473	Drug-induced Liver Injury (DILI):	0.445
AMES Toxicity:	0.701	Rat Oral Acute Toxicity:	0.231
Maximum Recommended Daily Dose:	0.048	Skin Sensitization:	0.222
Carcinogencity:	0.155	Eye Corrosion:	0.0
Eye Irritation:	0.134	Respiratory Toxicity:	0.018
Drug-induced Neurotoxicity:	0.423	Ototoxicity:	0.985
Hematotoxicity:	0.076	Drug-induced Nephrotoxicity:	0.085
Genotoxicity:	0.095	RPMI-8226 Immunitoxicity:	0.059
A549 Cytotoxicity:	0.015	Hek293 Cytotoxicity:	0.177
BCF:	-0.264 ? 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:	0.202 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	0.576 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	-0.614 ? 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]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	Mysore, India	n.a.	DOI[10.1007/s11746-009-1435-y]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	2007; 2008	DOI[10.1007/s11746-010-1589-7]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.carres.2012.01.012]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.indcrop.2008.08.002]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jarmap.2018.11.004]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/j.jfca.2005.08.001]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1002708427984]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1111/j.1365-3040.1996.tb00393.x]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	cotyledon	n.a.	PMID[11283027]
NPO13655	Physalis philadelphica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12027740]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	leaf	n.a.	PMID[12575075]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	stem	n.a.	PMID[12575075]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	seed	n.a.	PMID[12670184]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15286289]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	Seeds	n.a.	n.a.	PMID[15387664]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15453426]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15516765]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	whole plant	n.a.	PMID[15577255]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18270436]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[19301817]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[20947202]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20973550]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	seed	n.a.	PMID[21348467]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[21535810]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[22178178]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Flowers	n.a.	n.a.	PMID[22280831]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[22537213]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23700450]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23793896]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	leaf	n.a.	PMID[23849114]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24253552]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24310066]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Flowers	Kunming, China	n.a.	PMID[24621197]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[24967651]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[25433632]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	roots	n.a.	n.a.	PMID[26259802]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26562741]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	n.a.	kernel	n.a.	PMID[26593620]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[26860358]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Peanut Skins	n.a.	n.a.	PMID[28231711]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29517238]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[30188125]
NPO9585	Oenothera biennis	Species	Onagraceae	Eukaryota	Seeds	Yichun, Heilongjiang Province, China	2018-Sep	PMID[31292343]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31625751]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		PMID[31861466]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	Along the Valencian coast, Spain	2020-Jun&Jul	PMID[35161358]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[36431807]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37371939]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37569477]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37748634]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37872831]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[38792127]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6705789]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8176404]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8987503]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[Article]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13655	Physalis philadelphica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9585	Oenothera biennis	Species	Onagraceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.		n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Calyx	n.a.	n.a.	Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	Endosperm	n.a.	n.a.	Database[FooDB]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Flower	n.a.	n.a.	Database[FooDB]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO13655	Physalis philadelphica	Species	Solanaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Hay	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Herb	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Hull Husk	n.a.	n.a.	Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	Hull Husk	n.a.	n.a.	Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	Juice	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Leaf	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO9585	Oenothera biennis	Species	Onagraceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Oil	n.a.	n.a.	Database[FooDB]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Petiole	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Protoplast	n.a.	n.a.	Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	Resin, Exudate, Sap	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Seed	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO9585	Oenothera biennis	Species	Onagraceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	Shoot	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]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Shoot	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Tissue Culture	n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Wax	n.a.	n.a.	Database[FooDB]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO13655	Physalis philadelphica	Species	Solanaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	Leaves	n.a.		Database[FooDB]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.		Database[FooDB]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[HerDing]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13655	Physalis philadelphica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	Fruits	n.a.		Database[Phenol-Explorer]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Oils	n.a.		Database[Phenol-Explorer]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	Seeds	n.a.		Database[Phenol-Explorer]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.		Database[Phenol-Explorer]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCMID]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13655	Physalis philadelphica	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO1565	Lepidium sativum	Species	Brassicaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29401	Bupleurum chinense	Species	Apiaceae	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]
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO6108	Cocos nucifera	Species	Arecaceae	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]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO4640	Portulaca oleracea	Species	Portulacaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	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]
NPO27416	Ceratonia siliqua	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO1484	Bupleurum scorzonerifolium	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28159	Rubia akane	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19436	Annona cherimola	Species	Annonaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8541	Oryza sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29401	Bupleurum chinense	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3107	Bupleurum falcatum	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11043	Pisum sativum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13445	Castanea sativa	Species	Fagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9585	Oenothera biennis	Species	Onagraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22132	Hordeum vulgare	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO29463	Pogostemon cablin	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24492	Tamarindus indica	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16509	Avena sativa	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6108	Cocos nucifera	Species	Arecaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15316	Hibiscus sabdariffa	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15670	Ananas comosus	Species	Bromeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25426	Arachis hypogaea	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO13655	Physalis philadelphica	Species	Solanaceae	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
NPO11043	Pisum sativum	Raw	Seed	8500	7400	9600	mg/100g	Database [DUKE]
NPO13445	Castanea sativa	Raw	Seed	2100	2100	2100	mg/100g	Database [DUKE]
NPO13655	Physalis philadelphica	Other	Fruit	1330	1330	1330	mg/100g	Database [DUKE]
NPO15316	Hibiscus sabdariffa	Raw	Seed	16800	16800	16800	mg/100g	Database [DUKE]
NPO1565	Lepidium sativum	Other	Seed	915	915	915	mg/100g	Database [DUKE]
NPO15670	Ananas comosus	Raw	Fruit	485	430	540	mg/100g	Database [DUKE]
NPO16509	Avena sativa	Other	Hull Husk	35000	35000	35000	mg/100g	Database [DUKE]
NPO16509	Avena sativa	Other	Plant	30500	30500	30500	mg/100g	Database [DUKE]
NPO19436	Annona cherimola	Other (raw)	Fruit	4100	4100	4100	mg/100g	Database [DUKE]
NPO22132	Hordeum vulgare	Other	Plant	25600	19000	32200	mg/100g	Database [DUKE]
NPO24492	Tamarindus indica	Other	Fruit	2500	1800	3200	mg/100g	Database [DUKE]
NPO25426	Arachis hypogaea	Other	Seed	3500	2000	5000	mg/100g	Database [DUKE]
NPO27416	Ceratonia siliqua	Other (raw)	Seed	3250	3250	3250	mg/100g	Database [DUKE]
NPO4640	Portulaca oleracea	Other	Herb	11850	10500	13200	mg/100g	Database [DUKE]
NPO6108	Cocos nucifera	Other	Hull Husk	26600	26600	26600	mg/100g	Database [DUKE]
NPO8541	Oryza sativa	Other	Petiole	20000	19000	21000	mg/100g	Database [DUKE]
NPO8541	Oryza sativa	Other	Plant	43730	34000	53460	mg/100g	Database [DUKE]
NPO9585	Oenothera biennis	Other	Seed	27000	27000	27000	mg/100g	Database [DUKE]

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

Biological Activity

Molecular-level activity

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

In vitro activity

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

In vivo activity

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

Experimental ADME

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

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference
-	Mus musculus	LD50	=	1.070510104	mg/kg	TOXRIC

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 NPC33666 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	36646
0.1-0.2	10002
0.2-0.3	2786
0.3-0.4	346
0.4-0.5	50
0.5-0.6	19
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	2
0.9-0.95	0
0.95-1	5

Similarity Score	Similarity Level	Natural Product ID
1.0	High Similarity	NPC246558
1.0	High Similarity	NPC67660
1.0	High Similarity	NPC165198
1.0	High Similarity	NPC209753
1.0	High Similarity	NPC58629
0.8947	High Similarity	NPC317023
0.8947	High Similarity	NPC489878
0.6111	Remote Similarity	NPC23134
0.5455	Remote Similarity	NPC323361
0.5435	Remote Similarity	NPC89145
0.5435	Remote Similarity	NPC157514
0.5435	Remote Similarity	NPC322314
0.5435	Remote Similarity	NPC269166
0.5405	Remote Similarity	NPC42503
0.5405	Remote Similarity	NPC282143
0.5405	Remote Similarity	NPC107914
0.5405	Remote Similarity	NPC242073
0.5405	Remote Similarity	NPC299781
0.5405	Remote Similarity	NPC157193
0.5405	Remote Similarity	NPC608193
0.5208	Remote Similarity	NPC604425
0.5102	Remote Similarity	NPC477750
0.5102	Remote Similarity	NPC477763
0.5102	Remote Similarity	NPC477757
0.5102	Remote Similarity	NPC477762
0.5102	Remote Similarity	NPC477755
0.5102	Remote Similarity	NPC477753

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC33666 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	8322
0.1-0.2	714
0.2-0.3	76
0.3-0.4	17
0.4-0.5	13
0.5-0.6	3
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	5

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD888	Phase 3
1.0	High Similarity	NPD890	Clinical (unspecified phase)
1.0	High Similarity	NPD891	Phase 3
1.0	High Similarity	NPD892	Phase 3
1.0	High Similarity	NPD893	Approved
0.5455	Remote Similarity	NPD889	Approved
0.5455	Remote Similarity	NPD894	Phase 4
0.5366	Remote Similarity	NPD905	Phase 4

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