NPASS Natural Product

Natural Product: NPC477897

Natural Product ID:	NPC477897
Common Name:	n.a.
IUPAC Name:
Synonyms:
Molecular Formula:	C20H18O9
Standard InCHIKey:	YCCJEBDPVUMZGE-NTCOEUGSSA-N
Standard InCHI:	InChI=1S/C20H18O9/c21-9-3-1-8(2-4-9)14-6-12(24)15-10(22)5-11(23)16(19(15)29-14)20-18(27)17(26)13(25)7-28-20/h1-6,13,17-18,20-23,25-27H,7H2/t13-,17-,18+,20-/m0/s1
Canonical SMILES:	Oc1ccc(cc1)c1cc(=O)c2c(o1)c(c(cc2O)O)[C@@H]1OC[C@@H]([C@@H]([C@H]1O)O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO15289	Scoparia dulcis	Species	Plantaginaceae	Eukaryota	aerial parts	Nanning, Guangxi Zhuang Autonomous Region, People�s Republic of China	2012-OCT	PMID[24955889]

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Biological Activity

Activity Type	# Activity
EC50	1

Activity Type	# Activity
Individual Protein	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1618	Individual Protein	Peroxisome proliferator-activated receptor gamma	Mus musculus	EC50	>	100000	nM	24955889

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Similar Natural Products 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 NPC477897 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	313
0.1-0.2	1062
0.2-0.3	2262
0.3-0.4	5416
0.4-0.5	7452
0.5-0.6	3013
0.6-0.7	3578
0.7-0.8	4078
0.8-0.85	1424
0.85-0.9	1630
0.9-0.95	602
0.95-1	59

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Similarity Score	Similarity Level	Natural Product ID
0.9281	High Similarity	NPC118256
0.9281	High Similarity	NPC119209
0.9281	High Similarity	NPC192686
0.9286	High Similarity	NPC259834
0.931	High Similarity	NPC194432

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC477897 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	309
0.1-0.2	804
0.2-0.3	1554
0.3-0.4	2494
0.4-0.5	2063
0.5-0.6	1178
0.6-0.7	507
0.7-0.8	194
0.8-0.85	20
0.85-0.9	26
0.9-0.95	11
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7168	Intermediate Similarity	NPD7229	Phase 3
0.717	Intermediate Similarity	NPD651	Clinical (unspecified phase)
0.717	Intermediate Similarity	NPD5588	Approved
0.717	Intermediate Similarity	NPD5960	Phase 3
0.7188	Intermediate Similarity	NPD7875	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID
ChEMBL	CHEMBL3314496
ZINC

Physicochemical Properties

Molecular Weight:	402.10
ALogP:	-3.6095
MLogP:	2.67
XLogP:	-0.265
# Rotatable Bonds:	8
Polar Surface Area:	156.91
# H-Bond Aceptor:	5
# H-Bond Donor:	6
# Rings:	4
# Heavy Atoms:	29

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