NPASS Natural Product

Natural Product: NPC239363

Natural Product ID:	NPC239363
Common Name:	7-Demethylrobustigenin
IUPAC Name:	5,7-dihydroxy-3-(2,4,5-trimethoxyphenyl)chromen-4-one
Synonyms:	7-Demethylrobustigenin
Molecular Formula:	C18H16O7
Standard InCHIKey:	JLYUMUHNYLUAKZ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C18H16O7/c1-22-13-7-15(24-3)14(23-2)6-10(13)11-8-25-16-5-9(19)4-12(20)17(16)18(11)21/h4-8,19-20H,1-3H3
Canonical SMILES:	COc1cc(OC)c(cc1c1coc2c(c1=O)c(O)cc(c2)O)OC
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
NPO14114	Dalbergia parviflora	Species	Fabaceae	Eukaryota	heartwood			PMID[19928832]

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Biological Activity

Activity Type	# Activity
Others	8

Activity Type	# Activity
Cell Line	8

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT396	Cell Line	T47D	Homo sapiens	Activity	>	100	nM	20614907
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.1	nM	20614907
NPT396	Cell Line	T47D	Homo sapiens	Activity	>	100	nM	17663585
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	6.3	nM	19364854
NPT83	Cell Line	MCF7	Homo sapiens	Activity	>	100	nM	9748394
NPT83	Cell Line	MCF7	Homo sapiens	Activity	>	100	nM	20614907
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	7.8	nM	20614907
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	5.4	nM	20614907

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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 NPC239363 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	284
0.1-0.2	1225
0.2-0.3	2469
0.3-0.4	6136
0.4-0.5	6961
0.5-0.6	2386
0.6-0.7	3563
0.7-0.8	4323
0.8-0.85	1889
0.85-0.9	1157
0.9-0.95	450
0.95-1	46

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Similarity Score	Similarity Level	Natural Product ID
0.9216	High Similarity	NPC246478
0.9216	High Similarity	NPC474287
0.9216	High Similarity	NPC225624
0.9216	High Similarity	NPC475886
0.9216	High Similarity	NPC285973

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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 NPC239363 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	307
0.1-0.2	900
0.2-0.3	1575
0.3-0.4	2616
0.4-0.5	1943
0.5-0.6	1131
0.6-0.7	495
0.7-0.8	140
0.8-0.85	35
0.85-0.9	17
0.9-0.95	2
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6979	Remote Similarity	NPD7584	Approved
0.6982	Remote Similarity	NPD7615	Clinical (unspecified phase)
0.6983	Remote Similarity	NPD7240	Approved
0.6986	Remote Similarity	NPD5283	Phase 1
0.6989	Remote Similarity	NPD4362	Clinical (unspecified phase)

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Structure

NPC239363 OpenBabel07101718302D 25 27 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 -3.4641 3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 2.5000 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 -1.7321 1.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -0.0000 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 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 -0.8660 -0.5000 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 -2.5981 -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 -3.4641 1.0000 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 -0.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4641 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7321 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 2.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 24 1 0 0 0 0 4 9 2 0 0 0 0 4 12 1 0 0 0 0 5 9 1 0 0 0 0 5 16 2 0 0 0 0 6 10 2 0 0 0 0 6 14 1 0 0 0 0 7 13 2 0 0 0 0 7 15 1 0 0 0 0 8 11 2 0 0 0 0 8 25 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 11 18 1 0 0 0 0 12 17 2 0 0 0 0 12 20 1 0 0 0 0 13 22 1 0 0 0 0 14 15 2 0 0 0 0 14 23 1 0 0 0 0 15 24 1 0 0 0 0 16 17 1 0 0 0 0 16 25 1 0 0 0 0 17 18 1 0 0 0 0 18 21 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	7330538
ChEMBL	CHEMBL1087519
ZINC

Physicochemical Properties

Molecular Weight:	344.09
ALogP:	-1.7427
MLogP:	2.67
XLogP:	1.143
# Rotatable Bonds:	9
Polar Surface Area:	94.45
# H-Bond Aceptor:	1
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	25

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