NPASS Compound

Natural Product: NPC161749

Natural Product ID	NPC161749
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	Daidzin
IUPAC Name	3-(4-hydroxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Synonyms	Dadzin; Daidzin
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	CHEMBL486422
PubChem CID	107971
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000261] Phenylpropanoids and polyketides [CHEMONTID:0002506] Isoflavonoids [CHEMONTID:0000507] Isoflavonoid O-glycosides

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 50 53 0 0 0 0 0 0 0 0999 V2000 6.2204 -0.6157 -1.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5946 -0.6487 -0.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2635 0.0751 -0.0360 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5378 0.8479 0.8666 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1533 0.8624 0.7709 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4695 0.1411 -0.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0214 0.1215 -0.3268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4121 0.2381 -1.5660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1080 0.2231 -1.7203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2669 0.0972 -0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 0.0863 -0.9309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9723 -0.0474 0.1356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4497 -0.1684 1.3976 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9387 -0.1566 1.6015 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 -0.0234 0.5393 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1706 -0.0139 0.7588 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6681 -0.1231 1.9038 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3093 -0.0551 -0.0949 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3715 -0.1758 0.8054 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.2758 1.0205 0.6891 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.7106 0.7218 0.5258 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.0367 -0.5279 -0.2194 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8156 -1.3554 -0.5499 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1933 -0.9448 -1.8407 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2167 -0.9961 -2.8141 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9999 -1.3825 0.5424 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.8773 -1.3446 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2987 1.7927 -0.1864 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1292 1.7639 1.8842 O 0 0 0 0 0 0 0 0 0 0 0 0 9.6477 0.0828 0.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7410 -1.2120 -1.8459 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1684 -1.2411 -1.6827 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0709 1.4143 1.6158 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 1.4554 1.4607 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0769 0.3447 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5264 0.1830 -1.9396 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0252 -0.2777 2.2993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3584 -0.2510 2.5877 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9592 -0.2739 1.8308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8934 1.7096 -0.1047 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2344 0.7195 1.5125 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5807 -0.3575 -1.1745 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1885 -2.4120 -0.7070 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4447 -1.6963 -2.1479 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8169 0.0851 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2309 -1.8643 -3.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4350 -0.8316 1.1766 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0162 1.7773 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3192 2.3007 1.8912 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1784 0.9330 0.2918 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 6 7 1 0 7 8 2 0 8 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 12 18 1 0 18 19 1 0 19 20 1 0 20 21 1 0 21 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 23 26 1 0 22 27 1 0 21 28 1 0 20 29 1 0 3 30 1 0 6 1 1 0 16 7 1 0 26 19 1 0 15 10 1 0 1 31 1 0 2 32 1 0 4 33 1 0 5 34 1 0 8 35 1 0 11 36 1 0 13 37 1 0 14 38 1 0 19 39 1 1 20 40 1 6 21 41 1 1 22 42 1 6 23 43 1 6 24 44 1 0 24 45 1 0 25 46 1 0 27 47 1 0 28 48 1 0 29 49 1 0 30 50 1 0 M END

Standard InCHIKey	KYQZWONCHDNPDP-QNDFHXLGSA-N
Standard InCHI	InChI=1S/C21H20O9/c22-8-16-18(25)19(26)20(27)21(30-16)29-12-5-6-13-15(7-12)28-9-14(17(13)24)10-1-3-11(23)4-2-10/h1-7,9,16,18-23,25-27H,8H2/t16-,18-,19+,20-,21-/m1/s1
SMILES	c1cc(ccc1c1coc2cc(ccc2c1=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@@H](CO)O1)O)O)O)O

Calculated Properties

Physi-Chem Properties

Molecular Weight:	416.11	Volume:	395.567 ? Van der Waals volume.
Dense:	1.052	LogP:	0.63 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	1.26 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-3.382 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	4.0	Rigid Bonds:	24.0
TPSA:	149.82 ? Topological Polar Surface Area.	H-Bond Acceptor:	9.0
H-Bond Donor:	5.0	Rings:	4.0
Heavy Atoms:	9.0

MedChem Properties

QED Drug-Likeness Score:	0.406	GASA:	0.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	3.66	Fsp³:	0.286
MCE-18:	80.889 ? 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:	Accepted
Golden Triangle Rule:	Rejected	BMS Rule:	0
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.557	Fluc inhibitor:	0.584 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.936 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.617 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.316	Promiscuous compounds:	0.324

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-6.38	MDCK Permeability:	-5.084
Pgp-inhibitor:	0.0	Pgp-substrate:	0.104
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):	0.644
20% Bioavailability (F20%):	0.226	30% Bioavailability (F30%):	0.948
50% Bioavailability (F50%):	0.919

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.007	MRP1:	0.113
Plasma Protein Binding (PPB):	78.497%	Volume Distribution (VD):	-0.138
Fu:	22.119% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	0.999
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.071
BSEP inhibitor:	0.02

ADMET: Metabolism

CYP1A2-inhibitor:	0.112	CYP1A2-substrate:	0.006
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.034
CYP2C9-inhibitor:	0.066	CYP2C9-substrate:	0.03
CYP2D6-inhibitor:	0.139	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.0	CYP3A4-substrate:	0.838
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.997
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):

3.094

Half-life (T1/2):

3.271

ADMET: Toxicity

hERG Blockers:	0.065	hERG Blockers (10um):	0.172
Human Hepatotoxicity (H-HT):	0.735	Drug-induced Liver Injury (DILI):	0.935
AMES Toxicity:	0.892	Rat Oral Acute Toxicity:	0.065
Maximum Recommended Daily Dose:	0.074	Skin Sensitization:	0.977
Carcinogencity:	0.43	Eye Corrosion:	0.0
Eye Irritation:	0.406	Respiratory Toxicity:	0.032
Drug-induced Neurotoxicity:	0.044	Ototoxicity:	0.893
Hematotoxicity:	0.231	Drug-induced Nephrotoxicity:	0.688
Genotoxicity:	0.818	RPMI-8226 Immunitoxicity:	0.08
A549 Cytotoxicity:	0.274	Hek293 Cytotoxicity:	0.404
BCF:	0.66 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.337 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	4.608 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	3.927 ? 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
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1002/ejlt.201100207]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1007/s11746-010-1670-2]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1007/s11746-997-0093-1]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	WrocÃ…â€šaw, Poland	2004Ã¢â‚¬â€œ2005	DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1016/j.foodcont.2016.09.002]
NPO7635	Glycine max	Species	Fabaceae	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]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1016/j.jfca.2010.08.006]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1016/j.supflu.2010.06.003]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1016/j.supflu.2010.12.007]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1016/j.supflu.2016.02.010]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.1016/j.supflu.2018.06.017]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0021-9258(18)90865-3]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-1656(02)00067-6]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/S0168-9452(02)00136-X]
NPO25932	Delphinium barbeyi	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf00025a020]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1021/jf950732o]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1023/A:1024390522259]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.12691/jfnr-2-5-9]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		DOI[10.5219/332]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[10775096]
NPO9446	Asterias rathbuni	Species	Asteriidae	Eukaryota	n.a.	n.a.	n.a.	PMID[11473430]
NPO25867	Malpighia emarginata	Species	Malpighiaceae	Eukaryota	n.a.	fruit	n.a.	PMID[15725651]
NPO453	Teucrium marum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15763383]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[15787450]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	n.a.	Indonesia	n.a.	PMID[15921414]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	n.a.	seed kernel	n.a.	PMID[15921414]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	root	n.a.	PMID[1622242]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16659156]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[16668466]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	leaf	n.a.	PMID[16926516]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18078747]
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18205129]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO33629	Peruraria lobata	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[18613661]
NPO12927	Astragalus bicuspis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18771242]
NPO25841	Caulophyllum thalictroides	Species	Berberidaceae	Eukaryota	underground parts	n.a.	n.a.	PMID[19449879]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[19628108]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	fruit	n.a.	PMID[20663508]
NPO26756	Karlodinium veneficum	Species	Kareniaceae	Eukaryota	n.a.	Delaware Inland Bays, USA	n.a.	PMID[20795740]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20963508]
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21854017]
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	n.a.	latex	n.a.	PMID[21854017]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21866899]
NPO10684	Parameria laevigata	Species	Apocynaceae	Eukaryota	n.a.	bark	n.a.	PMID[21875098]
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	fruits	Thua Thien, Hue district, Vietnam	n.a.	PMID[21939219]
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	n.a.	ripe fruit	n.a.	PMID[21939219]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[22538527]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	flower buds	n.a.	n.a.	PMID[22834923]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24354205]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	leaf	n.a.	PMID[24354205]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	twig	n.a.	PMID[24354205]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	Tekirdag, Turkey		PMID[24499198]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24507928]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[24811150]
NPO32782	ducrosia ismaelis	Species	Apiaceae	Eukaryota	aerial parts	n.a.	n.a.	PMID[24953601]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25053043]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25070365]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	PMID[25369450]
NPO30303	Pueraria lobata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25679337]
NPO40231	Streptomyces sp. RB1	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	PMID[28006913]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[28274428]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29303577]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[30236698]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	Roots	n.a.	n.a.	PMID[30395460]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	Guangzhou, China		PMID[30563201]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[30583361]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[30599958]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[31159190]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	Seeds	n.a.		PMID[31861466]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[32569471]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[34964904]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36529712]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[36613240]
NPO453	Teucrium marum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[37539184]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[39065796]
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[4837062]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[8882438]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[9544566]
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25867	Malpighia emarginata	Species	Malpighiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7255	Pterocarpus indicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO30303	Pueraria lobata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8612	Flemingia macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO32782	ducrosia ismaelis	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO14686	Justicia adhatoda	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26748	Leptoclinides dubius	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO9446	Asterias rathbuni	Species	Asteriidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25841	Caulophyllum thalictroides	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO25932	Delphinium barbeyi	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26831	Buxus harlandi	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6748	Strongylodesma algoaensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[COCONUT]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO453	Teucrium marum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO26756	Karlodinium veneficum	Species	Kareniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO11386	Chelonaplysilla violacea	Species	Darwinellidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7995	Tolypocladium album	Species	Ophiocordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO5081	Amorphinopsis foetida	Species	Halichondriidae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO6243	Fomes fastuosus	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO40231	Streptomyces sp. RB1	Strain	Streptomycetaceae	Bacteria	n.a.	n.a.	n.a.	Database[COCONUT]
NPO13715	Bertya dimerostigma	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Hypocotyl	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Leaf	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Pericarp	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Stem	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Testa	n.a.	n.a.	Database[FooDB]
NPO25867	Malpighia emarginata	Species	Malpighiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO25867	Malpighia emarginata	Species	Malpighiaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO25932	Delphinium barbeyi	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO30303	Pueraria lobata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7255	Pterocarpus indicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO453	Teucrium marum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO10684	Parameria laevigata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO10684	Parameria laevigata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO7255	Pterocarpus indicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8707.2	Pueraria montana var. thomsonii	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO453	Teucrium marum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO14686	Justicia adhatoda	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO25932	Delphinium barbeyi	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO30303	Pueraria lobata	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8707.2	Pueraria montana var. thomsonii	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO2715	Murraya paniculata	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO7552	Alligator mississippiensis	Species	Alligatoridae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13715	Bertya dimerostigma	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5081	Amorphinopsis foetida	Species	Halichondriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6243	Fomes fastuosus	Species	Coriolaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25132	[clostridium] cellulolyticum	Species	Ruminococcaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO453	Teucrium marum	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13281	Salvia hispanica	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10684	Parameria laevigata	Species	Apocynaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO6748	Strongylodesma algoaensis	n.a.	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO26756	Karlodinium veneficum	Species	Kareniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO9446	Asterias rathbuni	Species	Asteriidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO5479	Astragalus wiedemannianus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11574	Usnea canariensis	Species	Parmeliaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28809	Cullen corylifolium	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO23380	Camellia japonica	Species	Theaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12927	Astragalus bicuspis	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25867	Malpighia emarginata	Species	Malpighiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO10059	Hyoscyamus pusillus	Species	Solanaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25932	Delphinium barbeyi	Species	Ranunculaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26530	Passiflora bryonioides	Species	Passifloraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26402	Caesalpinia crista	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26748	Leptoclinides dubius	Species	Didemnidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8707.2	Pueraria montana var. thomsonii	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25267	Ardisia brevicaulis	Species	Primulaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26158	Aspergillus carbonarius	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8707.1	Pueraria montana var. lobata	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO28160	Alchemilla vulgaris	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO12182	Murraya exotica	Species	Rutaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25841	Caulophyllum thalictroides	Species	Berberidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14686	Justicia adhatoda	Species	Acanthaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7255	Pterocarpus indicus	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8380	Hibiscus schizopetalus	Species	Malvaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO7995	Tolypocladium album	Species	Ophiocordycipitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11386	Chelonaplysilla violacea	Species	Darwinellidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26831	Buxus harlandi	Species	Buxaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO25652	Clavulinopsis pulchra	Species	Clavariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8612	Flemingia macrophylla	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17134	Amietophrynus regularis	Species	Bufonidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO24543	Platymiscium floribundum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14098	Styrax agrestis	Species	Styracaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19797	Lobaria laetevirens	Species	Lobariaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19909	Eria villosissima	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21015	Nardophyllum bryoides	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26542	Rubia cordifolia	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2715	Murraya paniculata	Species	Rutaceae	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
NPO13281	Salvia hispanica	n.a.	Seeds	6.6	n.a.	n.a.	Âµg/g of Seed	PMID[24811150]
NPO13281	Salvia hispanica	n.a.	Seeds	6.6	n.a.	n.a.	Âµg	PMID[31861466]
NPO23380	Camellia japonica	n.a.	Flowers	0.092	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	0.090	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	2.325	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	0.126	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	2.477	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	0.939	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	0.135	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO23380	Camellia japonica	n.a.	Flowers	0.137	n.a.	n.a.	Î¼g/100g	PMID[39065796]
NPO7635	Glycine max	n.a.	Seeds	46.7	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO7635	Glycine max	Raw	Testa	7.6	6.6	8.6	mg/100g	Database [DUKE]
NPO7635	Glycine max	n.a.	Seeds	3.785	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO7635	Glycine max	n.a.	Seeds	1.27	n.a.	n.a.	mg/100g of FW	Database [Phenol-Explorer]
NPO7635	Glycine max	n.a.	n.a.	37.32000208	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	n.a.	n.a.	85.85499954	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	n.a.	n.a.	0.477500007	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	Raw	n.a.	1.270000008	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	Raw	n.a.	3.78499995	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	Other	n.a.	15.69999981	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	Dried Or Powder	n.a.	77.30749926	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]
NPO7635	Glycine max	Cooked	n.a.	46.70000076	n.a.	n.a.	mg/100g	Database [PHENOL EXPLORER]

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

Biological Activity

Activity Type	# Activity
Inhibition	10
IC50	10
Potency	13
Kd	1
Activity	22
Delta Tm	8
Suppression	1
FC	1
Ratio	1
Retention_time	1
MIC	2

Activity Type	# Activity
Individual protein	17
Cell line	3
Single protein	4
Nucleic-acid	25
Organism	5
Protein family	4
Nucleic acid	2
Others	8
Non-molecular	1
Tissue	1

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2732	Individual protein	Aldehyde dehydrogenase	Homo sapiens	IC50	=	40.0	nM	PMID[11063613]
NPT2732	Individual protein	Aldehyde dehydrogenase	Homo sapiens	IC50	=	80.0	nM	PMID[11563931]
NPT1310	Individual protein	Xanthine dehydrogenase	Bos taurus	Inhibition	=	0.0	%	PMID[3379415]
NPT135	Individual protein	Chromobox protein homolog 1	Homo sapiens	Potency	n.a.	89125.1	nM	PubChem BioAssay data set
NPT157	Individual protein	Breast cancer type 1 susceptibility protein	Homo sapiens	Potency	n.a.	6309.6	nM	PubChem BioAssay data set
NPT2956	Individual protein	Interleukin-2	Homo sapiens	Kd	=	3380.0	nM	PMID[24974349]
NPT537	Individual protein	Ras-related protein Rab-9A	Homo sapiens	Potency	=	5623.4	nM	PubChem BioAssay data set
NPT21253	Single protein	Aldehyde dehydrogenase X	Homo sapiens	IC50	=	5100.0	nM	PMID[28219011]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	-1.8	degrees C	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	20.3	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	28.9	%	PMID[35835380]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	29.0	%	PMID[35835380]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	2.6	%	PMID[35835380]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	2.4	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Delta Tm	=	-0.3	degrees C	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	-154.0	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	-2.5	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Delta Tm	=	-0.1	degrees C	PMID[35835380]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Activity	=	20.9	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	20.0	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	22.6	%	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	14.9	%	PMID[35835380]
NPT21577	Nucleic-acid	quadruplex DNA	Homo sapiens	Delta Tm	=	-2.4	degrees C	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Delta Tm	=	0.0	degrees C	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Delta Tm	=	-2.4	degrees C	PMID[35835380]
NPT28957	Nucleic-acid	i-motif DNA	n.a.	Activity	=	-4.2	%	PMID[35835380]
NPT2731	Protein family	Monoamine oxidase	Homo sapiens	Inhibition	=	18.7	%	PMID[11063613]
NPT2731	Protein family	Monoamine oxidase	Homo sapiens	Inhibition	=	43.7	%	PMID[11063613]
NPT2731	Protein family	Monoamine oxidase	Homo sapiens	Inhibition	=	64.4	%	PMID[11063613]
NPT2731	Protein family	Monoamine oxidase	Homo sapiens	Inhibition	=	76.3	%	PMID[11063613]
NPT538	Individual protein	Niemann-Pick C1 protein	Homo sapiens	Potency	=	3162.3	nM	PubChem BioAssay data set
NPT484	Individual protein	Luciferin 4-monooxygenase	Photinus pyralis	Potency	n.a.	26854.5	nM	PubChem BioAssay data set
NPT67	Individual protein	Cholinesterase	Equus caballus	Inhibition	=	-0.76	%	PMID[23062825]
NPT94	Individual protein	Aldehyde dehydrogenase 1A1	Homo sapiens	IC50	>	200000.0	nM	PMID[28219011]
NPT21255	Single protein	Aldehyde dehydrogenase 1A3	Homo sapiens	IC50	>	200000.0	nM	PMID[28219011]
NPT20556	Single protein	Replicase polyprotein 1ab	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-4.2	%	DOI[10.6019/CHEMBL4495564]
NPT28098	Nucleic-acid	dsDNA	Homo sapiens	Activity	=	7.0	%	PMID[35835380]
NPT28098	Nucleic-acid	dsDNA	Homo sapiens	Delta Tm	=	-2.3	degrees C	PMID[35835380]
NPT28098	Nucleic-acid	dsDNA	Homo sapiens	Activity	=	10.9	%	PMID[35835380]
NPT93	Individual protein	Survival motor neuron protein	Homo sapiens	Potency	=	25118.9	nM	PubChem BioAssay data set
NPT66	Individual protein	Acetylcholinesterase	Electrophorus electricus	Inhibition	=	17.62	%	PMID[23062825]
NPT536	Nucleic acid	microRNA 21	Homo sapiens	Potency	=	2930.9	nM	PubChem BioAssay data set
NPT539	Individual protein	Cellular tumor antigen p53	Homo sapiens	Potency	n.a.	56234.1	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	16360.1	nM	PubChem BioAssay data set
NPT4	Individual protein	Large T antigen	Simian virus 40	IC50	>	100000.0	nM	PubChem BioAssay data set
NPT64	Individual protein	ATPase family AAA domain-containing protein 5	Homo sapiens	Potency	n.a.	10322.5	nM	PubChem BioAssay data set
NPT21254	Single protein	Retinal dehydrogenase 2	Homo sapiens	IC50	=	4500.0	nM	PMID[28219011]

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT520	Cell line	3T3-L1	Mus musculus	FC	=	1.15	n.a.	PMID[20605096]
NPT65	Cell line	HepG2	Homo sapiens	IC50	=	61200.0	nM	PMID[24974349]
NPT857	Cell line	LLC-PK1	Sus scrofa	Activity	>	80.0	%	PMID[28006913]
NPT20555	Organism	SARS-CoV-2	Severe acute respiratory syndrome coronavirus 2	Inhibition	=	-0.09	%	DOI[10.6019/CHEMBL4495565]
NPT2632	Organism	Syrian golden hamster	Mesocricetus auratus	Suppression	=	62.0	%	PMID[11063613]
NPT20529	Non-molecular	NON-PROTEIN TARGET	n.a.	Activity	=	1.15	MU	PMID[19944611]
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	100.0	ug.mL-1	PMID[28006913]
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	100.0	ug.mL-1	PMID[28006913]
NPT2	Others	Unspecified	n.a.	Activity	=	0.0	n.a.	PMID[8882428]
NPT2	Others	Unspecified	n.a.	IC50	=	80.0	nM	PMID[18613661]
NPT35	Others	n.a.	n.a.	Activity	=	0.072	MU	PMID[19944611]
NPT35	Others	n.a.	n.a.	Activity	=	71.8	mg/L	PMID[19944611]
NPT2	Others	Unspecified	n.a.	IC50	=	12900.0	nM	PubChem BioAssay data set
NPT2	Others	Unspecified	n.a.	Potency	n.a.	11220.2	nM	PubChem BioAssay data set
NPT35	Others	n.a.	n.a.	Ratio	>	20.0	n.a.	PMID[24953601]
NPT614	Tissue	Plasma	Rattus norvegicus	Retention_time	=	9.5	min	PMID[22859782]
NPT2	Others	Unspecified	n.a.	Potency	n.a.	15848.9	nM	PubChem BioAssay data set

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
Rattus norvegicus	Plasma	Drug recovery	=	85.1	%	PMID[22859782]

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 NPC161749 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	18750
0.1-0.2	26631
0.2-0.3	3211
0.3-0.4	935
0.4-0.5	259
0.5-0.6	38
0.6-0.7	16
0.7-0.8	0
0.8-0.85	2
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8429	Intermediate Similarity	NPC211014
0.8286	Intermediate Similarity	NPC45165
0.7867	Intermediate Similarity	NPC229729
0.7808	Intermediate Similarity	NPC105511
0.7568	Intermediate Similarity	NPC197896
0.7568	Intermediate Similarity	NPC258035
0.7568	Intermediate Similarity	NPC313163
0.7403	Intermediate Similarity	NPC601607
0.7368	Intermediate Similarity	NPC100720
0.7143	Intermediate Similarity	NPC205076
0.7123	Intermediate Similarity	NPC25547
0.6842	Remote Similarity	NPC135345
0.6582	Remote Similarity	NPC73511
0.6538	Remote Similarity	NPC259070
0.6471	Remote Similarity	NPC181124
0.6456	Remote Similarity	NPC156457
0.6395	Remote Similarity	NPC479405
0.6329	Remote Similarity	NPC348541
0.6322	Remote Similarity	NPC479404
0.625	Remote Similarity	NPC603782
0.622	Remote Similarity	NPC80140
0.619	Remote Similarity	NPC479407
0.6154	Remote Similarity	NPC231194
0.6071	Remote Similarity	NPC479406
0.6049	Remote Similarity	NPC168822
0.6049	Remote Similarity	NPC234739
0.6	Remote Similarity	NPC48773
0.5934	Remote Similarity	NPC51326
0.5882	Remote Similarity	NPC307518
0.5833	Remote Similarity	NPC479402
0.5745	Remote Similarity	NPC235575
0.5714	Remote Similarity	NPC138540
0.5679	Remote Similarity	NPC487214
0.5647	Remote Similarity	NPC224462
0.5647	Remote Similarity	NPC479401
0.561	Remote Similarity	NPC160515
0.5542	Remote Similarity	NPC39360
0.5542	Remote Similarity	NPC29763
0.5542	Remote Similarity	NPC210003
0.5495	Remote Similarity	NPC303913
0.5467	Remote Similarity	NPC103409
0.5465	Remote Similarity	NPC481043
0.5412	Remote Similarity	NPC610763
0.5341	Remote Similarity	NPC607201
0.534	Remote Similarity	NPC76047
0.5319	Remote Similarity	NPC479403
0.5294	Remote Similarity	NPC93337
0.5294	Remote Similarity	NPC297987
0.5294	Remote Similarity	NPC323593
0.5294	Remote Similarity	NPC203500
0.5278	Remote Similarity	NPC605229
0.5233	Remote Similarity	NPC105025
0.5227	Remote Similarity	NPC43761
0.5227	Remote Similarity	NPC610187
0.5176	Remote Similarity	NPC58053
0.5176	Remote Similarity	NPC83283
0.5119	Remote Similarity	NPC124478
0.5116	Remote Similarity	NPC95090
0.5116	Remote Similarity	NPC146792
0.5116	Remote Similarity	NPC27408
0.507	Remote Similarity	NPC182428
0.5062	Remote Similarity	NPC191154
0.5057	Remote Similarity	NPC186807
0.5057	Remote Similarity	NPC24043
0.5057	Remote Similarity	NPC100818

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC161749 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	4526
0.1-0.2	4477
0.2-0.3	132
0.3-0.4	10
0.4-0.5	1
0.5-0.6	1
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	1

Similarity Score	Similarity Level	Drug ID	Developmental Stage
1.0	High Similarity	NPD4381	Clinical (unspecified phase)
0.6623	Remote Similarity	NPD3818	Discontinued
0.5119	Remote Similarity	NPD4380	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data