NPASS Natural Product

Natural Product: NPC477941

Natural Product ID:	NPC477941
Common Name:	[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
IUPAC Name:	[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydrochromen-3-yl] acetate
Synonyms:
Molecular Formula:	C17H14O7
Standard InCHIKey:	WJMRMTQQBTZCNV-IAGOWNOFSA-N
Standard InCHI:	InChI=1S/C17H14O7/c1-8(18)23-17-15(22)14-12(21)6-11(20)7-13(14)24-16(17)9-2-4-10(19)5-3-9/h2-7,16-17,19-21H,1H3/t16-,17-/m1/s1
Canonical SMILES:	CC(=O)O[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)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
NPO12618	Siparuna andina	Species	Siparunaceae	Eukaryota	leaves			PMID[19299148]

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Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT6	Organism	Plasmodium falciparum	Plasmodium falciparum	IC50	=	24.3	ug/ml	19299148

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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 NPC477941 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	260
0.1-0.2	1072
0.2-0.3	2373
0.3-0.4	5336
0.4-0.5	7468
0.5-0.6	3024
0.6-0.7	3857
0.7-0.8	3987
0.8-0.85	1879
0.85-0.9	1322
0.9-0.95	302
0.95-1	9

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Similarity Score	Similarity Level	Natural Product ID
0.9091	High Similarity	NPC476480
0.9091	High Similarity	NPC290291
0.9097	High Similarity	NPC121703
0.9097	High Similarity	NPC261234
0.9103	High Similarity	NPC3188

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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 NPC477941 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	275
0.1-0.2	829
0.2-0.3	1519
0.3-0.4	2439
0.4-0.5	2089
0.5-0.6	1254
0.6-0.7	503
0.7-0.8	188
0.8-0.85	33
0.85-0.9	22
0.9-0.95	10
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.717	Intermediate Similarity	NPD1471	Phase 3
0.7173	Intermediate Similarity	NPD7874	Approved
0.7173	Intermediate Similarity	NPD7875	Clinical (unspecified phase)
0.7176	Intermediate Similarity	NPD5537	Clinical (unspecified phase)
0.7178	Intermediate Similarity	NPD4662	Approved

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Structure

External Identifiers

PubChem CID	10426746
ChEMBL	CHEMBL1172011
ZINC

Physicochemical Properties

Molecular Weight:	330.07
ALogP:	-2.0875
MLogP:	2.56
XLogP:	0.873
# Rotatable Bonds:	7
Polar Surface Area:	113.29
# H-Bond Aceptor:	3
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	24

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