NPASS Natural Product

Natural Product: NPC283429

Natural Product ID:	NPC283429
Common Name:	7-Hydroxy-5-Methoxy-6,8-Dimethylisoflavone
IUPAC Name:	7-hydroxy-5-methoxy-6,8-dimethyl-3-phenylchromen-4-one
Synonyms:
Molecular Formula:	C18H16O4
Standard InCHIKey:	RJYIZTVVOPZJCP-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O4/c1-10-15(19)11(2)18-14(17(10)21-3)16(20)13(9-22-18)12-7-5-4-6-8-12/h4-9,19H,1-3H3
Canonical SMILES:	COc1c(C)c(O)c(c2c1c(=O)c(co2)c1ccccc1)C
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
NPO30425	Cleistocalyx operculatus	NA	NA	NA				PMID[20886838]
NPO30425	Cleistocalyx operculatus	NA	NA	NA	Flower buds			DOI[10.1021/np1002753]

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Biological Activity

Activity Type	# Activity
IC50	2

Activity Type	# Activity
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	391010	nM	20886838
NPT493	Individual Protein	Neuraminidase	Influenza A virus	IC50	=	430510	nM	20886838

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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 NPC283429 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	229
0.1-0.2	1153
0.2-0.3	2164
0.3-0.4	5182
0.4-0.5	8036
0.5-0.6	2599
0.6-0.7	4323
0.7-0.8	4120
0.8-0.85	1520
0.85-0.9	984
0.9-0.95	502
0.95-1	77

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Similarity Score	Similarity Level	Natural Product ID
0.9353	High Similarity	NPC182852
0.9353	High Similarity	NPC37496
0.9353	High Similarity	NPC40833
0.9353	High Similarity	NPC64915
0.9353	High Similarity	NPC167624

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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 NPC283429 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	250
0.1-0.2	914
0.2-0.3	1326
0.3-0.4	2300
0.4-0.5	2298
0.5-0.6	1323
0.6-0.7	525
0.7-0.8	162
0.8-0.85	42
0.85-0.9	13
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7048	Intermediate Similarity	NPD6234	Discontinued
0.7055	Intermediate Similarity	NPD6280	Approved
0.7055	Intermediate Similarity	NPD4749	Approved
0.7055	Intermediate Similarity	NPD3600	Clinical (unspecified phase)
0.7055	Intermediate Similarity	NPD6279	Approved

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Structure

CID283429 OpenBabel06191716092D 22 24 0 0 0 0 0 0 0 0999 V2000 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -3.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 21 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 0 0 0 0 6 8 2 0 0 0 0 7 12 2 0 0 0 0 8 12 1 0 0 0 0 9 13 2 0 0 0 0 9 22 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 15 1 0 0 0 0 11 18 2 0 0 0 0 12 13 1 0 0 0 0 13 16 1 0 0 0 0 14 16 1 0 0 0 0 14 17 2 0 0 0 0 14 18 1 0 0 0 0 15 19 1 0 0 0 0 16 20 2 0 0 0 0 17 21 1 0 0 0 0 18 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	49831443
ChEMBL	CHEMBL1269031
ZINC

Physicochemical Properties

Molecular Weight:	296.10
ALogP:	0.1052
MLogP:	3
XLogP:	4.273
# Rotatable Bonds:	6
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	22

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