NPASS Compound

Structure

NPC490504 OpenBabel06302216222D 79 86 0 0 1 0 0 0 0 0999 V2000 2.0283 2.9844 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7808 3.9080 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3522 2.3083 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4286 2.5558 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5997 1.3848 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5232 1.1373 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9236 0.7087 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.9561 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.8280 1.4342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1281 3.0903 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3500 3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3061 3.9183 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1281 4.7464 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 0.9561 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6561 2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 3.3465 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 1.4342 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0061 2.2623 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.9683 0.9561 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4841 -1.4342 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3122 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -1.4342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -4.9683 -1.9123 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1402 -2.3904 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 -2.8684 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7963 -3.3465 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6243 -2.8684 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5805 -2.8684 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -3.6965 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.3060 -4.6200 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.2296 -4.8675 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.9821 -5.7911 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.6582 -6.4671 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -6.0385 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9057 -4.1914 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.5818 -4.8675 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5053 -4.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.3334 -4.1420 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1614 -4.6200 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -13.6395 -3.7920 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -14.5956 -3.7920 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -13.1614 -5.5762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -14.1175 -5.5762 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.3334 -6.0542 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.8114 -6.8823 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.5053 -5.5762 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.0273 -6.4042 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.6582 -3.2678 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.5053 -2.7729 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7346 -3.0204 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.9821 -2.0968 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9057 -1.8493 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8618 -1.8493 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -11.3399 -1.0213 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -12.1679 -1.4994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -12.9960 -1.0213 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -10.8618 -0.1933 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -11.6898 0.2848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.9057 -0.1933 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.9057 0.7629 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.4276 -1.0213 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -8.5996 -0.5432 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6243 -1.9123 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.5805 -1.9123 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1024 -1.0842 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0585 -1.0842 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7963 -1.4342 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -5.7963 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9683 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1402 -0.4781 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.1402 0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6561 0.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -0.8280 -0.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4781 -0.8280 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 8 7 1 6 0 0 0 8 77 1 0 0 0 0 8 9 1 0 0 0 0 9 10 1 1 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 14 75 1 0 0 0 0 14 15 1 6 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 17 18 1 1 0 0 0 17 19 1 0 0 0 0 19 20 1 0 0 0 0 20 73 1 0 0 0 0 20 21 1 1 0 0 0 20 22 1 0 0 0 0 22 23 2 0 0 0 0 22 75 1 0 0 0 0 23 24 1 0 0 0 0 24 25 1 0 0 0 0 25 73 1 0 0 0 0 25 26 1 0 0 0 0 26 70 1 0 0 0 0 26 27 1 6 0 0 0 26 28 1 0 0 0 0 28 29 1 0 0 0 0 29 30 1 0 0 0 0 30 31 1 6 0 0 0 30 66 1 0 0 0 0 32 31 1 6 0 0 0 32 53 1 0 0 0 0 32 33 1 0 0 0 0 33 34 1 0 0 0 0 34 35 1 6 0 0 0 34 38 1 0 0 0 0 35 36 1 0 0 0 0 35 37 2 0 0 0 0 38 39 1 1 0 0 0 38 51 1 0 0 0 0 40 39 1 1 0 0 0 40 49 1 0 0 0 0 40 41 1 0 0 0 0 41 42 1 0 0 0 0 42 43 1 1 0 0 0 42 45 1 0 0 0 0 43 44 1 0 0 0 0 45 46 1 6 0 0 0 45 47 1 0 0 0 0 47 48 1 1 0 0 0 47 49 1 0 0 0 0 49 50 1 6 0 0 0 51 52 1 6 0 0 0 51 53 1 0 0 0 0 53 54 1 1 0 0 0 55 54 1 6 0 0 0 55 64 1 0 0 0 0 55 56 1 0 0 0 0 56 57 1 0 0 0 0 57 58 1 6 0 0 0 57 60 1 0 0 0 0 58 59 1 0 0 0 0 60 61 1 1 0 0 0 60 62 1 0 0 0 0 62 63 1 6 0 0 0 62 64 1 0 0 0 0 64 65 1 1 0 0 0 66 67 1 1 0 0 0 66 68 1 0 0 0 0 66 70 1 0 0 0 0 68 69 1 0 0 0 0 70 71 1 0 0 0 0 71 72 1 0 0 0 0 72 73 1 0 0 0 0 73 74 1 6 0 0 0 75 76 1 0 0 0 0 76 77 1 0 0 0 0 77 78 1 0 0 0 0 77 79 1 0 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	1130.55
Volume:	1089.167
LogP:	0.584
LogD:	0.485
LogS:	-2.871
# Rotatable Bonds:	16
TPSA:	388.04
# H-Bond Aceptor:	24
# H-Bond Donor:	13
# Rings:	8
# Heavy Atoms:	24

MedChem Properties

QED Drug-Likeness Score:	0.042
Synthetic Accessibility Score:	6.988
Fsp3:	0.873
Lipinski Rule-of-5:	Rejected
Pfizer Rule:	Accepted
GSK Rule:	Rejected
BMS Rule:	1
Golden Triangle Rule:	Rejected
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-6.601
MDCK Permeability:	0.00036235578591004014
Pgp-inhibitor:	0.819
Pgp-substrate:	0.89
Human Intestinal Absorption (HIA):	0.997
20% Bioavailability (F20%):	0.761
30% Bioavailability (F30%):	0.999

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.157
Plasma Protein Binding (PPB):	57.08392333984375%
Volume Distribution (VD):	0.272
Pgp-substrate:	10.155864715576172%

ADMET: Metabolism

CYP1A2-inhibitor:	0.0
CYP1A2-substrate:	0.033
CYP2C19-inhibitor:	0.0
CYP2C19-substrate:	0.077
CYP2C9-inhibitor:	0.0
CYP2C9-substrate:	0.007
CYP2D6-inhibitor:	0.008
CYP2D6-substrate:	0.035
CYP3A4-inhibitor:	0.077
CYP3A4-substrate:	0.011

ADMET: Excretion

Clearance (CL):	0.71
Half-life (T1/2):	0.859

ADMET: Toxicity

hERG Blockers:	0.057
Human Hepatotoxicity (H-HT):	0.269
Drug-inuced Liver Injury (DILI):	0.151
AMES Toxicity:	0.042
Rat Oral Acute Toxicity:	0.026
Maximum Recommended Daily Dose:	0.124
Skin Sensitization:	0.026
Carcinogencity:	0.017
Eye Corrosion:	0.003
Eye Irritation:	0.006
Respiratory Toxicity:	0.113

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs

Natural Product: NPC490504

Natural Product ID:	NPC490504
*Common Name:**	saponins
IUPAC Name:	n.a.
Synonyms:
Standard InCHIKey:	AXNVHPCVMSNXNP-ZELRDNAQSA-N
Standard InCHI:	InChI=1S/C55H86O24/c1-10-23(2)46(71)79-43-44(72-24(3)60)55(22-59)26(17-50(43,4)5)25-11-12-30-51(6)15-14-32(52(7,21-58)29(51)13-16-53(30,8)54(25,9)18-31(55)61)75-49-41(77-48-38(67)36(65)34(63)28(20-57)74-48)39(68)40(42(78-49)45(69)70)76-47-37(66)35(64)33(62)27(19-56)73-47/h10-11,26-44,47-49,56-59,61-68H,12-22H2,1-9H3,(H,69,70)/b23-10-/t26?,27-,28-,29?,30?,31-,32+,33-,34-,35+,36+,37-,38-,39+,40+,41-,42+,43+,44+,47+,48+,49-,51+,52-,53-,54-,55+/m1/s1
SMILES:	C/C=C(/C)C(=O)O[C@H]1[C@@H]([C@@]2([C@@H](C[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H]([C@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C2CC1(C)C)C)O)CO)OC(=O)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	n.a.
PubChem CID:	6540709
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000259] Prenol lipids [CHEMONTID:0002049] Terpene glycosides [CHEMONTID:0001580] Triterpene glycosides [CHEMONTID:0002358] Triterpene saponins

*Note: the InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.
**Note: the Chemical Classification was calculated by NPClassifier Version 1.5. Reference: PMID:34662515.

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
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.	Wrocław, Poland	2004–2005	DOI[10.1016/J.FOODCHEM.2006.08.014]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	retail stores, supermarkets and market stalls in Forssa and in the Helsinki area	2003–2005	DOI[10.1016/j.jfca.2006.05.007]
NPO15810	Zea mays	Species	Poaceae	Eukaryota		n.a.	n.a.	DOI[10.1021/jf00055a023]
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.	PMID[10775096]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[11539687]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[12713418]
NPO2358	Manilkara zapota	Species	Sapotaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[12880319]
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]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[18460139]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[20963508]
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]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22537213]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	seed	n.a.	PMID[23292602]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	Tekirdag, Turkey		PMID[24499198]
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.	seed	n.a.	PMID[25369450]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25369450]
NPO41817	Synechococcus elongatus PCC 7942 [n.a.]	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[27688805]
NPO41817	Synechococcus elongatus PCC 7942 [n.a.]	Strain	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[29068210]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[29762032]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	pollen	n.a.	PMID[8987503]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Plant	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Pollen Or Spore	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Cob	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Root	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Cotyledon	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO2358	Manilkara zapota	Species	Sapotaceae	Eukaryota	Seed	n.a.	n.a.	Database[FooDB]
NPO2358	Manilkara zapota	Species	Sapotaceae	Eukaryota	Fruit	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Seed Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.		Database[FooDB]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Fruit	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	Fruit	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	Husk Essent. Oil	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Silk Stigma Style	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	Sprout Seedling	n.a.	n.a.	Database[FooDB]
NPO2358	Manilkara zapota	Species	Sapotaceae	Eukaryota	Latex Exudate	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	Leaf	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Stem	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	Testa	n.a.	n.a.	Database[FooDB]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	Oil	n.a.	n.a.	Database[FooDB]
NPO2358	Manilkara zapota	Species	Sapotaceae	Eukaryota		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]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	seed	n.a.	Database[MetaboLights]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	Seeds	n.a.		Database[Phenol-Explorer]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15810	Zea mays	Species	Poaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO15810	Zea mays	Species	Poaceae	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]
NPO15810	Zea mays	Species	Poaceae	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]
NPO7635	Glycine max	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2358	Manilkara zapota	Species	Sapotaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15810	Zea mays	Species	Poaceae	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	NP ID	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference
NPO2358	NPC490504	Other	Seed	1000	1000	1000	mg/100g	Database [DUKE]
NPO7635	NPC490504	Raw	Seed	5000	5000	5000	mg/100g	Database [DUKE]
NPO15810	NPC490504	Raw	Silk Stigma Style	2750	2300	3200	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

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

☑ Note for Activity Records:
☉ The quantitative biological activities were primarily integrated from ChEMBL (Version-30) database and were also directly collected from PubMed literature. PubMed PMID was provided as the reference link for each activity record.

Chemically structural similarity: I. Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes 4,3285 NPs with experimentally-derived bioactivity available in NPASS)

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC490504 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Natural Product ID

Chemically structural similarity: II. Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC490504 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score	Similarity Level	Drug ID	Developmental Stage

Bioactivity similarity: Similar Natural Products in NPASS

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