NPASS Natural Product

Natural Product: NPC295384

Natural Product ID:	NPC295384
Common Name:	4',5,7-Trihydroxy-6,8-Dimethylisoflavone
IUPAC Name:	5,7-dihydroxy-3-(4-hydroxyphenyl)-6,8-dimethylchromen-4-one
Synonyms:
Molecular Formula:	C17H14O5
Standard InCHIKey:	VSEIMGCATUFLSE-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O5/c1-8-14(19)9(2)17-13(15(8)20)16(21)12(7-22-17)10-3-5-11(18)6-4-10/h3-7,18-20H,1-2H3
Canonical SMILES:	Oc1ccc(cc1)c1coc2c(c1=O)c(O)c(c(c2C)O)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
NPO32723	henriettella fascicularis	Species	Melastomataceae	Eukaryota				PMID[12502307]

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Biological Activity

Activity Type	# Activity
IC50	4

Activity Type	# Activity
Cell Line	2
Individual Protein	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT108	Individual Protein	Estrogen receptor alpha	Homo sapiens	IC50	=	10200	nM	17524651
NPT248	Individual Protein	Estrogen receptor beta	Homo sapiens	IC50	=	880	nM	DrugMatrix in vitro pharmacology data
NPT2738	Cell Line	Ishikawa	Homo sapiens	IC50	=	10500	nM	DrugMatrix in vitro pharmacology data
NPT2738	Cell Line	Ishikawa	Homo sapiens	IC50	>	20000	nM	DrugMatrix in vitro pharmacology data

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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 NPC295384 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	235
0.1-0.2	1250
0.2-0.3	2335
0.3-0.4	5535
0.4-0.5	7594
0.5-0.6	2442
0.6-0.7	4283
0.7-0.8	4092
0.8-0.85	1462
0.85-0.9	1027
0.9-0.95	555
0.95-1	79

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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 NPC295384 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	266
0.1-0.2	937
0.2-0.3	1371
0.3-0.4	2355
0.4-0.5	2202
0.5-0.6	1289
0.6-0.7	514
0.7-0.8	162
0.8-0.85	40
0.85-0.9	15
0.9-0.95	9
0.95-1	1

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7059	Intermediate Similarity	NPD9267	Approved
0.7059	Intermediate Similarity	NPD9265	Clinical (unspecified phase)
0.7059	Intermediate Similarity	NPD9264	Approved
0.7066	Intermediate Similarity	NPD7199	Phase 2
0.7067	Intermediate Similarity	NPD6410	Clinical (unspecified phase)

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Structure

NPC295384 OpenBabel07101718202D 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 1.5000 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 -3.4641 2.0000 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 -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 -3.4641 3.0000 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 1.7321 2.0000 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 0.8660 0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 3.5000 0.0000 O 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 1.7321 3.0000 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 0.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 9 1 0 0 0 0 3 5 1 0 0 0 0 3 10 2 0 0 0 0 4 6 2 0 0 0 0 4 10 1 0 0 0 0 5 11 2 0 0 0 0 6 11 1 0 0 0 0 7 12 2 0 0 0 0 7 22 1 0 0 0 0 8 14 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 17 2 0 0 0 0 10 12 1 0 0 0 0 11 18 1 0 0 0 0 12 16 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 17 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	637048
ChEMBL	CHEMBL512579
ZINC

Physicochemical Properties

Molecular Weight:	298.08
ALogP:	-0.7636
MLogP:	2.78
XLogP:	1.736
# Rotatable Bonds:	6
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	22

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