NPASS Compound

Structure

CID39822 OpenBabel06191715372D 28 31 0 0 1 0 0 0 0 0999 V2000 3.0263 1.2789 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7846 -1.1030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2386 -0.2120 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1876 0.7343 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6290 -3.5303 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6722 -2.5312 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -2.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6655 -3.7979 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7682 -1.7393 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0739 -2.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6581 -1.4781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2079 -0.9781 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7572 -1.8867 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.7354 -2.1814 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 4.3685 -1.2512 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1241 -2.8169 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9945 0.1045 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2399 -0.2644 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4013 -0.8090 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3794 -1.1038 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1132 -2.9643 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9400 -2.9781 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9907 -0.4683 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 -3.5998 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4945 0.9706 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 7 8 2 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 9 24 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 21 1 0 0 0 0 14 23 1 0 0 0 0 15 11 1 6 0 0 0 15 18 1 0 0 0 0 15 22 1 0 0 0 0 16 6 1 6 0 0 0 16 17 1 0 0 0 0 16 24 1 0 0 0 0 17 22 2 0 0 0 0 17 26 1 0 0 0 0 18 24 1 0 0 0 0 18 27 2 0 0 0 0 19 21 1 0 0 0 0 19 23 2 0 0 0 0 19 28 1 0 0 0 0 20 21 1 0 0 0 0 21 11 1 6 0 0 0 M END $$$$

Physi-Chem Properties

Molecular Weight:	383.18
Volume:	387.242
LogP:	2.199
LogD:	2.053
LogS:	-3.396
# Rotatable Bonds:	4
TPSA:	98.74
# H-Bond Aceptor:	7
# H-Bond Donor:	3
# Rings:	4
# Heavy Atoms:	7

MedChem Properties

QED Drug-Likeness Score:	0.689
Synthetic Accessibility Score:	4.131
Fsp3:	0.476
Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Accepted
GSK Rule:	Accepted
BMS Rule:	0
Golden Triangle Rule:	Accepted
Chelating Alert:	0
PAINS Alert:	0

ADMET Properties (ADMETlab2.0)

ADMET: Absorption

Caco-2 Permeability:	-5.256
MDCK Permeability:	7.521940460719634e-06
Pgp-inhibitor:	0.023
Pgp-substrate:	0.726
Human Intestinal Absorption (HIA):	0.006
20% Bioavailability (F20%):	0.268
30% Bioavailability (F30%):	0.004

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.43
Plasma Protein Binding (PPB):	64.4372329711914%
Volume Distribution (VD):	0.617
Pgp-substrate:	37.53514099121094%

ADMET: Metabolism

CYP1A2-inhibitor:	0.009
CYP1A2-substrate:	0.496
CYP2C19-inhibitor:	0.079
CYP2C19-substrate:	0.563
CYP2C9-inhibitor:	0.287
CYP2C9-substrate:	0.942
CYP2D6-inhibitor:	0.01
CYP2D6-substrate:	0.232
CYP3A4-inhibitor:	0.576
CYP3A4-substrate:	0.756

ADMET: Excretion

Clearance (CL):	2.6
Half-life (T1/2):	0.638

ADMET: Toxicity

hERG Blockers:	0.017
Human Hepatotoxicity (H-HT):	0.267
Drug-inuced Liver Injury (DILI):	0.157
AMES Toxicity:	0.053
Rat Oral Acute Toxicity:	0.623
Maximum Recommended Daily Dose:	0.902
Skin Sensitization:	0.053
Carcinogencity:	0.168
Eye Corrosion:	0.003
Eye Irritation:	0.007
Respiratory Toxicity:	0.548

Download Data

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

Natural Product: NPC39822

Natural Product ID:	NPC39822
*Common Name:**	Notoamide J
IUPAC Name:	(3S,8aS)-3-[[(3S)-6-hydroxy-3-(2-methylbut-3-en-2-yl)-2-oxo-1H-indol-3-yl]methyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
Synonyms:	Notoamide J
Standard InCHIKey:	YTISGDQKEGUAFL-QYWGDWMGSA-N
Standard InCHI:	InChI=1S/C21H25N3O4/c1-4-20(2,3)21(13-8-7-12(25)10-14(13)23-19(21)28)11-15-18(27)24-9-5-6-16(24)17(26)22-15/h4,7-8,10,15-16,25H,1,5-6,9,11H2,2-3H3,(H,22,26)(H,23,28)/t15-,16-,21-/m0/s1
SMILES:	C=CC([C@]1(C[C@@H]2N=C(O)[C@H]3N(C2=O)CCC3)C(=Nc2c1ccc(c2)O)O)(C)C
Synthetic Gene Cluster:	n.a.
ChEMBL Identifier:	CHEMBL460139
PubChem CID:	25180709
Chemical Classification:**	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000264] Organic acids and derivatives [CHEMONTID:0000265] Carboxylic acids and derivatives [CHEMONTID:0000013] Amino acids, peptides, and analogues [CHEMONTID:0000347] Amino acids and derivatives [CHEMONTID:0000060] Alpha amino acids and derivatives

*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
NPO21005	Baphia nitida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	DOI[10.1016/0031-9422(92)80059-N]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	xylem	n.a.	DOI[10.1016/S0040-4039(00)86970-1]
NPO4343	Guanomyces polythrix	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	PMID[10869195]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	rhizosphere	Sonoran desert	n.a.	PMID[15620238]
NPO17256	Kobresia nepalensis	Species	Cyperaceae	Eukaryota	n.a.	stem	n.a.	PMID[16508191]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17340534]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17542490]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[17564467]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[19053517]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21366228]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	skin-removed stems	Pingle Town, Sichuang Province, China	2008-AUG	PMID[21469695]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	n.a.	stem	n.a.	PMID[21469695]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21718031]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[21854017]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	healthy leaf of Ginkgo biloba	campus of Nanjing University, Nanjing, China	2008-OCT	PMID[22196792]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	isolated from the sponge Xestospongia testudinaria	n.a.	n.a.	PMID[22225637]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	Isolated from a sandy-loam soil sample	50 m inland from Waikiki Beach, Honolulu, Hawaii	2010-JUL	PMID[22400916]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	PMID[22690646]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[22703109]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	aerial part	n.a.	PMID[23397723]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[23527875]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[24050204]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25001296]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[25581396]
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota	n.a.	Guangxi Zhuang Autonomous Region, China	n.a.	PMID[25856683]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[26273902]
NPO21618	Ircinia oros	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	PMID[28840725]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31012585]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31182315]
NPO20212	Callistemon viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[31276403]
NPO31572	Aspergillus sp.	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[33305943]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	Fruits	n.a.	n.a.	PMID[3760884]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6736970]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6875576]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	PMID[6875577]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	xylem	n.a.	PMID[6875577]
NPO20671	Selliguea feei	Species	Polypodiaceae	Eukaryota	Rhizomes	n.a.	n.a.	PMID[8254348]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota		n.a.	n.a.	Database[FooDB]
NPO19488	Trifolium subterraneum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO19488	Trifolium subterraneum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO17256	Kobresia nepalensis	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO11966	Euphorbia kamerunica	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8678	Trillium camschatcense	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO20408	Ajuga spectabilis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14466	Penicillium olsonii	Species	Aspergillaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20872	Melampodium heterophyllum	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17256	Kobresia nepalensis	Species	Cyperaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21426	Alstroemeria revoluta	Species	Alstroemeriaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21486	Marrubium alysson	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO22510	Eupatorium havanense	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21231	Astragalus tragacantha	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18096	Excoecaria oppositifolia	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19622	Euphorbia marginata	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO26840	Litsea aciculata	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20931	Simaba multiflora	Species	Simaroubaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19901	Emilia sonchifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19192	Sinocalamus affinis	Species	n.a.	n.a.	n.a.	n.a.	n.a.	Database[UNPD]
NPO20671	Selliguea feei	Species	Polypodiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21088	Litsea pulchella	Species	Lauraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO2854	Gymnosporia senegalensis	Species	Celastraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21365	Ligularia muliensis	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20813	Myrmica sabuleti	Species	Formicidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO17515	Pronephrium triphyllum	Species	Thelypteridaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3777	Stevia chamaedrys	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20546	Cissus pallidiflorus	Species	Vitaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21679	Nuphar lutea	Species	Nymphaeaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19986	Crataegus davisii	Species	Rosaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21289	Teucrium oxylepis	Species	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11622.1	Shuteria involucrata var. vestita	Varieties	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19017	Prangos pabularia	Species	Apiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21618	Ircinia oros	Species	Irciniidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8650.1	Perilla frutescens var. arguta	Varieties	Lamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16907	Pentzia incana	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO3237	Mytilus edulis	Species	Mytilidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO4343	Guanomyces polythrix	Species	n.a.	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20051	Gardenia collinsae	Species	Rubiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14136	Acherontia atropus	Species	Sphingidae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO15216	Encephalartos altensteinii	Species	Zamiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16454	Crinum erubescens	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO18620	Grindelia acutifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20612	Ursinia abrotanifolia	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO14330	Agave aurea	Species	Asparagaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO16044	Cupressus lawsoniana	Species	Cupressaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19488	Trifolium subterraneum	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO11966	Euphorbia kamerunica	Species	Euphorbiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20212	Callistemon viminalis	Species	Myrtaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO13260	Eria foetida	Species	Orchidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO19773	Xenorhabdus bovienii	Species	Morganellaceae	Bacteria	n.a.	n.a.	n.a.	Database[UNPD]
NPO21005	Baphia nitida	Species	Fabaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO21550	Achillea macrophylla	Species	Asteraceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO8678	Trillium camschatcense	Species	Melanthiaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20739	Jungermannia hyalina	Species	Jungermanniaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]
NPO20340	Pausinystalia mayumbensis	Species	Rubiaceae	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

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

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Cell Line	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	50.0	ug.mL-1	PMID[530077]

☑ 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 NPC39822 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	291
0.1-0.2	1428
0.2-0.3	8508
0.3-0.4	9335
0.4-0.5	15952
0.5-0.6	5628
0.6-0.7	1360
0.7-0.8	178
0.8-0.85	15
0.85-0.9	1
0.9-0.95	0
0.95-1	1

Similarity Score	Similarity Level	Natural Product ID
0.8644	High Similarity	NPC204970
0.8324	Intermediate Similarity	NPC174629
0.8012	Intermediate Similarity	NPC289776
0.8012	Intermediate Similarity	NPC133470
0.8012	Intermediate Similarity	NPC191863
0.801	Intermediate Similarity	NPC205926
0.8	Intermediate Similarity	NPC242159
0.8	Intermediate Similarity	NPC313694
0.7771	Intermediate Similarity	NPC16188
0.7744	Intermediate Similarity	NPC476651
0.7647	Intermediate Similarity	NPC202198
0.7612	Intermediate Similarity	NPC153923
0.7612	Intermediate Similarity	NPC37957
0.7577	Intermediate Similarity	NPC14339
0.7558	Intermediate Similarity	NPC476268
0.7544	Intermediate Similarity	NPC56685
0.7529	Intermediate Similarity	NPC153694
0.7529	Intermediate Similarity	NPC211525
0.75	Intermediate Similarity	NPC203628
0.7475	Intermediate Similarity	NPC303658
0.747	Intermediate Similarity	NPC476989
0.7443	Intermediate Similarity	NPC241794
0.7436	Intermediate Similarity	NPC473460
0.7419	Intermediate Similarity	NPC473007
0.7386	Intermediate Similarity	NPC243673
0.7386	Intermediate Similarity	NPC310403
0.7386	Intermediate Similarity	NPC63210
0.7386	Intermediate Similarity	NPC148468
0.7386	Intermediate Similarity	NPC263709
0.7386	Intermediate Similarity	NPC97380
0.7384	Intermediate Similarity	NPC233702
0.7368	Intermediate Similarity	NPC254798
0.7354	Intermediate Similarity	NPC473008
0.7348	Intermediate Similarity	NPC89831
0.7344	Intermediate Similarity	NPC303214
0.7341	Intermediate Similarity	NPC261934
0.7341	Intermediate Similarity	NPC262166
0.7341	Intermediate Similarity	NPC5194
0.7333	Intermediate Similarity	NPC33507
0.7326	Intermediate Similarity	NPC473491
0.7318	Intermediate Similarity	NPC52059
0.7318	Intermediate Similarity	NPC470069
0.7316	Intermediate Similarity	NPC28510
0.7308	Intermediate Similarity	NPC210415
0.7308	Intermediate Similarity	NPC21752
0.7308	Intermediate Similarity	NPC276993
0.7308	Intermediate Similarity	NPC298851
0.7308	Intermediate Similarity	NPC181138
0.7308	Intermediate Similarity	NPC293255
0.7303	Intermediate Similarity	NPC472121
0.7303	Intermediate Similarity	NPC476231
0.7278	Intermediate Similarity	NPC328649
0.7277	Intermediate Similarity	NPC473004
0.7268	Intermediate Similarity	NPC100863
0.7268	Intermediate Similarity	NPC306376
0.7263	Intermediate Similarity	NPC473569
0.725	Intermediate Similarity	NPC471561
0.7247	Intermediate Similarity	NPC68650
0.7245	Intermediate Similarity	NPC232600
0.7238	Intermediate Similarity	NPC194740
0.7222	Intermediate Similarity	NPC61004
0.7216	Intermediate Similarity	NPC161827
0.7182	Intermediate Similarity	NPC141957
0.7173	Intermediate Similarity	NPC471195
0.7173	Intermediate Similarity	NPC471196
0.7163	Intermediate Similarity	NPC71539
0.7163	Intermediate Similarity	NPC250960
0.7159	Intermediate Similarity	NPC244509
0.7158	Intermediate Similarity	NPC328494
0.715	Intermediate Similarity	NPC470485
0.7143	Intermediate Similarity	NPC266994
0.7143	Intermediate Similarity	NPC166667
0.7136	Intermediate Similarity	NPC473422
0.7135	Intermediate Similarity	NPC244336
0.7135	Intermediate Similarity	NPC469428
0.712	Intermediate Similarity	NPC137627
0.7113	Intermediate Similarity	NPC243626
0.7112	Intermediate Similarity	NPC166169
0.711	Intermediate Similarity	NPC9373
0.7107	Intermediate Similarity	NPC127178
0.7105	Intermediate Similarity	NPC150308
0.7104	Intermediate Similarity	NPC475123
0.7104	Intermediate Similarity	NPC475204
0.7101	Intermediate Similarity	NPC219397
0.709	Intermediate Similarity	NPC302235
0.7088	Intermediate Similarity	NPC278887
0.7087	Intermediate Similarity	NPC126556
0.7083	Intermediate Similarity	NPC109580
0.7083	Intermediate Similarity	NPC5630
0.7081	Intermediate Similarity	NPC279871
0.7081	Intermediate Similarity	NPC476227
0.7081	Intermediate Similarity	NPC136797
0.7081	Intermediate Similarity	NPC26108
0.7079	Intermediate Similarity	NPC326349
0.7079	Intermediate Similarity	NPC323336
0.7075	Intermediate Similarity	NPC74216
0.7072	Intermediate Similarity	NPC189116
0.7062	Intermediate Similarity	NPC203972
0.7059	Intermediate Similarity	NPC150712
0.7059	Intermediate Similarity	NPC470482
0.7059	Intermediate Similarity	NPC97526
0.7059	Intermediate Similarity	NPC119652
0.7059	Intermediate Similarity	NPC472331
0.7059	Intermediate Similarity	NPC274002
0.7059	Intermediate Similarity	NPC470481
0.7059	Intermediate Similarity	NPC126515
0.705	Intermediate Similarity	NPC87714
0.7049	Intermediate Similarity	NPC315388
0.7048	Intermediate Similarity	NPC257390
0.7047	Intermediate Similarity	NPC470483
0.7047	Intermediate Similarity	NPC22476
0.7035	Intermediate Similarity	NPC473005
0.7026	Intermediate Similarity	NPC230313
0.7023	Intermediate Similarity	NPC220852
0.7017	Intermediate Similarity	NPC472117
0.7	Intermediate Similarity	NPC295548
0.7	Intermediate Similarity	NPC471122
0.6995	Remote Similarity	NPC472114
0.6995	Remote Similarity	NPC472115
0.6995	Remote Similarity	NPC302597
0.6995	Remote Similarity	NPC477160
0.6985	Remote Similarity	NPC472329
0.6985	Remote Similarity	NPC472330
0.6981	Remote Similarity	NPC24370
0.6981	Remote Similarity	NPC319232
0.6981	Remote Similarity	NPC214142
0.6976	Remote Similarity	NPC119722
0.6976	Remote Similarity	NPC127996
0.6972	Remote Similarity	NPC474183
0.6972	Remote Similarity	NPC470784
0.6968	Remote Similarity	NPC269750
0.6968	Remote Similarity	NPC194671
0.6965	Remote Similarity	NPC163829
0.6963	Remote Similarity	NPC326363
0.6961	Remote Similarity	NPC143457
0.6957	Remote Similarity	NPC129486
0.6957	Remote Similarity	NPC470002
0.6957	Remote Similarity	NPC471531
0.6957	Remote Similarity	NPC280022
0.6957	Remote Similarity	NPC470001
0.6954	Remote Similarity	NPC161804
0.6954	Remote Similarity	NPC125852
0.6952	Remote Similarity	NPC46259
0.6952	Remote Similarity	NPC129624
0.6948	Remote Similarity	NPC304307
0.6948	Remote Similarity	NPC118559
0.6948	Remote Similarity	NPC261251
0.6948	Remote Similarity	NPC34580
0.6948	Remote Similarity	NPC124920
0.6944	Remote Similarity	NPC104345
0.6941	Remote Similarity	NPC49583
0.694	Remote Similarity	NPC471124
0.694	Remote Similarity	NPC254700
0.6935	Remote Similarity	NPC67904
0.6935	Remote Similarity	NPC475532
0.6931	Remote Similarity	NPC225400
0.6931	Remote Similarity	NPC158551
0.6931	Remote Similarity	NPC477161
0.6927	Remote Similarity	NPC285343
0.6927	Remote Similarity	NPC471532
0.6927	Remote Similarity	NPC184680
0.6923	Remote Similarity	NPC305984
0.6919	Remote Similarity	NPC251439
0.6916	Remote Similarity	NPC100547
0.6915	Remote Similarity	NPC53144
0.6914	Remote Similarity	NPC472100
0.6914	Remote Similarity	NPC146370
0.6911	Remote Similarity	NPC294951
0.6911	Remote Similarity	NPC245741
0.691	Remote Similarity	NPC39431
0.6898	Remote Similarity	NPC165285
0.6898	Remote Similarity	NPC471165
0.6897	Remote Similarity	NPC472103
0.6897	Remote Similarity	NPC471155
0.6897	Remote Similarity	NPC81026
0.6897	Remote Similarity	NPC472538
0.6897	Remote Similarity	NPC470786
0.6897	Remote Similarity	NPC473804
0.6895	Remote Similarity	NPC470785
0.6895	Remote Similarity	NPC475962
0.6895	Remote Similarity	NPC270301
0.6893	Remote Similarity	NPC144691
0.6891	Remote Similarity	NPC94862
0.6891	Remote Similarity	NPC4910
0.6891	Remote Similarity	NPC329731
0.689	Remote Similarity	NPC171372
0.6885	Remote Similarity	NPC63931
0.6885	Remote Similarity	NPC313757
0.6884	Remote Similarity	NPC223409
0.6884	Remote Similarity	NPC322135
0.6884	Remote Similarity	NPC95240
0.6884	Remote Similarity	NPC470821
0.6878	Remote Similarity	NPC72980
0.6875	Remote Similarity	NPC330009
0.6872	Remote Similarity	NPC92803
0.6866	Remote Similarity	NPC295898
0.6866	Remote Similarity	NPC284888
0.6866	Remote Similarity	NPC474077
0.6863	Remote Similarity	NPC270241
0.6857	Remote Similarity	NPC119569

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 NPC39822 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	176
0.1-0.2	487
0.2-0.3	766
0.3-0.4	1299
0.4-0.5	2878
0.5-0.6	3093
0.6-0.7	441
0.7-0.8	10
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7471	Intermediate Similarity	NPD7118	Clinical (unspecified phase)
0.7447	Intermediate Similarity	NPD7617	Discontinued
0.7273	Intermediate Similarity	NPD7174	Clinical (unspecified phase)
0.7188	Intermediate Similarity	NPD5937	Approved
0.711	Intermediate Similarity	NPD3141	Discontinued
0.7072	Intermediate Similarity	NPD2098	Approved
0.7053	Intermediate Similarity	NPD8405	Clinical (unspecified phase)
0.7049	Intermediate Similarity	NPD2888	Approved
0.7049	Intermediate Similarity	NPD2889	Approved
0.7049	Intermediate Similarity	NPD2017	Approved
0.7049	Intermediate Similarity	NPD2890	Approved
0.7033	Intermediate Similarity	NPD8303	Discontinued
0.7022	Intermediate Similarity	NPD5617	Suspended
0.7021	Intermediate Similarity	NPD5445	Approved
0.7011	Intermediate Similarity	NPD4652	Approved
0.6995	Remote Similarity	NPD5823	Approved
0.6979	Remote Similarity	NPD8103	Clinical (unspecified phase)
0.6961	Remote Similarity	NPD5599	Discontinued
0.6961	Remote Similarity	NPD5967	Approved
0.6961	Remote Similarity	NPD2097	Approved
0.6959	Remote Similarity	NPD6656	Clinical (unspecified phase)
0.6946	Remote Similarity	NPD2916	Discontinued
0.6889	Remote Similarity	NPD2469	Approved
0.6889	Remote Similarity	NPD2468	Approved
0.6868	Remote Similarity	NPD7600	Phase 2
0.684	Remote Similarity	NPD6824	Clinical (unspecified phase)
0.6836	Remote Similarity	NPD979	Approved
0.6813	Remote Similarity	NPD7599	Phase 2
0.6809	Remote Similarity	NPD7449	Clinical (unspecified phase)
0.6796	Remote Similarity	NPD2789	Approved
0.6788	Remote Similarity	NPD6557	Phase 2
0.6788	Remote Similarity	NPD6344	Clinical (unspecified phase)
0.6782	Remote Similarity	NPD3655	Clinical (unspecified phase)
0.6778	Remote Similarity	NPD5811	Approved
0.6769	Remote Similarity	NPD6608	Clinical (unspecified phase)
0.6769	Remote Similarity	NPD8025	Phase 2
0.676	Remote Similarity	NPD7131	Phase 3
0.6743	Remote Similarity	NPD6860	Clinical (unspecified phase)
0.6736	Remote Similarity	NPD7280	Phase 3
0.6736	Remote Similarity	NPD7281	Phase 3
0.6733	Remote Similarity	NPD6238	Discontinued
0.6723	Remote Similarity	NPD6884	Clinical (unspecified phase)
0.6718	Remote Similarity	NPD4951	Discontinued
0.6703	Remote Similarity	NPD6533	Clinical (unspecified phase)
0.6703	Remote Similarity	NPD951	Approved
0.6702	Remote Similarity	NPD5137	Approved
0.6701	Remote Similarity	NPD8240	Discontinued
0.6701	Remote Similarity	NPD2327	Clinical (unspecified phase)
0.67	Remote Similarity	NPD7071	Clinical (unspecified phase)
0.6687	Remote Similarity	NPD1036	Approved
0.6684	Remote Similarity	NPD6457	Approved
0.6684	Remote Similarity	NPD7132	Clinical (unspecified phase)
0.6683	Remote Similarity	NPD6519	Phase 2
0.6667	Remote Similarity	NPD7450	Phase 2
0.6667	Remote Similarity	NPD3591	Approved
0.6667	Remote Similarity	NPD6878	Phase 2
0.6667	Remote Similarity	NPD3592	Approved
0.6667	Remote Similarity	NPD7603	Discontinued
0.6667	Remote Similarity	NPD6879	Phase 2
0.6667	Remote Similarity	NPD7735	Clinical (unspecified phase)
0.6667	Remote Similarity	NPD3802	Phase 3
0.6649	Remote Similarity	NPD3793	Phase 3
0.6648	Remote Similarity	NPD5556	Clinical (unspecified phase)
0.6648	Remote Similarity	NPD4430	Phase 2
0.6648	Remote Similarity	NPD4432	Discontinued
0.6633	Remote Similarity	NPD4539	Phase 1
0.6628	Remote Similarity	NPD2791	Discontinued
0.6616	Remote Similarity	NPD5076	Approved
0.6616	Remote Similarity	NPD5077	Approved
0.6615	Remote Similarity	NPD7695	Clinical (unspecified phase)
0.6614	Remote Similarity	NPD2216	Approved
0.6614	Remote Similarity	NPD2215	Approved
0.6611	Remote Similarity	NPD7303	Discontinued
0.6597	Remote Similarity	NPD8022	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD3984	Clinical (unspecified phase)
0.6596	Remote Similarity	NPD3983	Phase 3
0.6592	Remote Similarity	NPD6682	Clinical (unspecified phase)
0.659	Remote Similarity	NPD8172	Phase 2
0.659	Remote Similarity	NPD8173	Phase 2
0.6588	Remote Similarity	NPD4897	Phase 2
0.6588	Remote Similarity	NPD7559	Phase 2
0.6587	Remote Similarity	NPD6325	Discontinued
0.6578	Remote Similarity	NPD4796	Discontinued
0.6576	Remote Similarity	NPD7011	Discontinued
0.657	Remote Similarity	NPD6346	Approved
0.6562	Remote Similarity	NPD6020	Phase 2
0.6562	Remote Similarity	NPD8017	Clinical (unspecified phase)
0.6562	Remote Similarity	NPD8016	Phase 3
0.6561	Remote Similarity	NPD5183	Approved
0.6561	Remote Similarity	NPD5186	Approved
0.6559	Remote Similarity	NPD1742	Approved
0.6559	Remote Similarity	NPD1743	Approved
0.6559	Remote Similarity	NPD19	Approved
0.6557	Remote Similarity	NPD8149	Discontinued
0.655	Remote Similarity	NPD5610	Approved
0.655	Remote Similarity	NPD3631	Phase 3
0.6545	Remote Similarity	NPD5200	Clinical (unspecified phase)
0.6544	Remote Similarity	NPD7821	Clinical (unspecified phase)
0.6541	Remote Similarity	NPD6060	Clinical (unspecified phase)
0.6538	Remote Similarity	NPD6376	Discontinued
0.6538	Remote Similarity	NPD814	Clinical (unspecified phase)
0.6537	Remote Similarity	NPD6795	Clinical (unspecified phase)
0.6533	Remote Similarity	NPD6058	Phase 2
0.6533	Remote Similarity	NPD5525	Clinical (unspecified phase)
0.6524	Remote Similarity	NPD2210	Approved
0.6524	Remote Similarity	NPD2212	Approved
0.6517	Remote Similarity	NPD1967	Approved
0.6517	Remote Similarity	NPD1968	Approved
0.6515	Remote Similarity	NPD5620	Clinical (unspecified phase)
0.6508	Remote Similarity	NPD4986	Clinical (unspecified phase)
0.6503	Remote Similarity	NPD3229	Phase 2
0.6498	Remote Similarity	NPD7820	Phase 3
0.6495	Remote Similarity	NPD6297	Approved
0.6495	Remote Similarity	NPD3227	Phase 2
0.6493	Remote Similarity	NPD7605	Discovery
0.6493	Remote Similarity	NPD7301	Phase 3
0.6493	Remote Similarity	NPD7178	Clinical (unspecified phase)
0.6488	Remote Similarity	NPD3416	Discontinued
0.6488	Remote Similarity	NPD3125	Approved
0.6484	Remote Similarity	NPD1670	Discontinued
0.648	Remote Similarity	NPD5595	Clinical (unspecified phase)
0.6479	Remote Similarity	NPD5025	Approved
0.6477	Remote Similarity	NPD3391	Approved
0.6474	Remote Similarity	NPD1293	Approved
0.6471	Remote Similarity	NPD7811	Phase 3
0.6471	Remote Similarity	NPD7810	Phase 3
0.6465	Remote Similarity	NPD2383	Phase 1
0.6464	Remote Similarity	NPD4682	Phase 2
0.6462	Remote Similarity	NPD3037	Phase 1
0.6462	Remote Similarity	NPD7149	Clinical (unspecified phase)
0.6461	Remote Similarity	NPD5024	Approved
0.6458	Remote Similarity	NPD5602	Clinical (unspecified phase)
0.6457	Remote Similarity	NPD6636	Phase 3
0.6456	Remote Similarity	NPD3106	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD4605	Approved
0.6453	Remote Similarity	NPD1329	Clinical (unspecified phase)
0.6453	Remote Similarity	NPD1330	Phase 2
0.6453	Remote Similarity	NPD4604	Approved
0.6452	Remote Similarity	NPD5294	Clinical (unspecified phase)
0.6443	Remote Similarity	NPD7479	Phase 2
0.6442	Remote Similarity	NPD1344	Phase 2
0.6439	Remote Similarity	NPD484	Approved
0.6429	Remote Similarity	NPD1755	Approved
0.6425	Remote Similarity	NPD1544	Phase 1
0.6425	Remote Similarity	NPD5603	Clinical (unspecified phase)
0.6425	Remote Similarity	NPD5481	Discontinued
0.642	Remote Similarity	NPD7728	Clinical (unspecified phase)
0.6418	Remote Similarity	NPD7570	Approved
0.6418	Remote Similarity	NPD7569	Approved
0.6418	Remote Similarity	NPD6665	Discontinued
0.6416	Remote Similarity	NPD941	Approved
0.641	Remote Similarity	NPD8255	Phase 2
0.6408	Remote Similarity	NPD6256	Approved
0.6408	Remote Similarity	NPD6254	Approved
0.6408	Remote Similarity	NPD6255	Approved
0.6406	Remote Similarity	NPD5507	Approved
0.6406	Remote Similarity	NPD5506	Approved
0.6402	Remote Similarity	NPD313	Approved
0.6398	Remote Similarity	NPD3812	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD4997	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD5715	Clinical (unspecified phase)
0.6398	Remote Similarity	NPD4900	Clinical (unspecified phase)
0.6395	Remote Similarity	NPD3136	Phase 2
0.6395	Remote Similarity	NPD6919	Clinical (unspecified phase)
0.6394	Remote Similarity	NPD1294	Discontinued
0.6393	Remote Similarity	NPD7523	Phase 3
0.6392	Remote Similarity	NPD5600	Discontinued
0.6392	Remote Similarity	NPD3965	Phase 1
0.639	Remote Similarity	NPD5547	Clinical (unspecified phase)
0.639	Remote Similarity	NPD5609	Approved
0.639	Remote Similarity	NPD5608	Approved
0.6389	Remote Similarity	NPD7910	Clinical (unspecified phase)
0.6384	Remote Similarity	NPD6897	Clinical (unspecified phase)
0.6382	Remote Similarity	NPD4515	Suspended
0.6381	Remote Similarity	NPD3351	Approved
0.6373	Remote Similarity	NPD4423	Clinical (unspecified phase)
0.6368	Remote Similarity	NPD4885	Approved
0.6364	Remote Similarity	NPD6851	Approved
0.6364	Remote Similarity	NPD6807	Phase 3
0.6364	Remote Similarity	NPD6853	Approved
0.6359	Remote Similarity	NPD950	Clinical (unspecified phase)
0.6359	Remote Similarity	NPD6253	Approved
0.6359	Remote Similarity	NPD3437	Discontinued
0.6359	Remote Similarity	NPD5190	Phase 2
0.6354	Remote Similarity	NPD1165	Clinical (unspecified phase)
0.6354	Remote Similarity	NPD4083	Discontinued
0.635	Remote Similarity	NPD4157	Discontinued
0.635	Remote Similarity	NPD6965	Clinical (unspecified phase)
0.6344	Remote Similarity	NPD3067	Approved
0.6344	Remote Similarity	NPD7025	Clinical (unspecified phase)
0.6343	Remote Similarity	NPD8643	Discontinued
0.6343	Remote Similarity	NPD7113	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD5856	Discontinued
0.634	Remote Similarity	NPD3004	Clinical (unspecified phase)
0.6339	Remote Similarity	NPD7613	Discontinued
0.6339	Remote Similarity	NPD5040	Clinical (unspecified phase)
0.6337	Remote Similarity	NPD4207	Discontinued
0.6337	Remote Similarity	NPD5587	Approved
0.6335	Remote Similarity	NPD3259	Approved
0.6335	Remote Similarity	NPD2844	Phase 3

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