NPASS Natural Product

Natural Product: NPC142876

Natural Product ID:	NPC142876
Common Name:	Khrinone C
IUPAC Name:	5,7-dihydroxy-3-(3-hydroxy-2,4-dimethoxyphenyl)chromen-4-one
Synonyms:	Khrinone C
Molecular Formula:	C17H14O7
Standard InCHIKey:	HIOWCXKLRMGGLF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C17H14O7/c1-22-12-4-3-9(17(23-2)16(12)21)10-7-24-13-6-8(18)5-11(19)14(13)15(10)20/h3-7,18-19,21H,1-2H3
Canonical SMILES:	COc1ccc(c(c1O)OC)c1coc2c(c1=O)c(O)cc(c2)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
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	=	2	nM	22409377
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.2	nM	22409377
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	0.2	nM	15270575
NPT396	Cell Line	T47D	Homo sapiens	Activity	=	8.6	nM	23245401
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	93.3	nM	17190458
NPT83	Cell Line	MCF7	Homo sapiens	Activity	>	100	nM	22409377
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	4.5	nM	15270575

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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 NPC142876 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	292
0.1-0.2	1226
0.2-0.3	2609
0.3-0.4	6302
0.4-0.5	6612
0.5-0.6	2349
0.6-0.7	3485
0.7-0.8	4307
0.8-0.85	1931
0.85-0.9	1186
0.9-0.95	526
0.95-1	64

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Similarity Score	Similarity Level	Natural Product ID
0.9272	High Similarity	NPC218313
0.9272	High Similarity	NPC475267
0.9272	High Similarity	NPC222814
0.9272	High Similarity	NPC472910
0.9272	High Similarity	NPC474836

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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 NPC142876 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	316
0.1-0.2	888
0.2-0.3	1544
0.3-0.4	2620
0.4-0.5	1933
0.5-0.6	1139
0.6-0.7	520
0.7-0.8	144
0.8-0.85	30
0.85-0.9	21
0.9-0.95	6
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7	Intermediate Similarity	NPD7090	Clinical (unspecified phase)
0.7	Intermediate Similarity	NPD2296	Approved
0.7	Intermediate Similarity	NPD5978	Approved
0.7006	Intermediate Similarity	NPD3455	Phase 2
0.7006	Intermediate Similarity	NPD4307	Phase 2

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Structure

NPC142876 OpenBabel07101718292D 24 26 0 0 0 0 0 0 0 0999 V2000 -2.5981 -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 0.8660 -1.5000 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 5.1962 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 1.5000 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 5.1962 1.0000 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 4.3301 -0.5000 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 3.4641 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 2.5981 -0.5000 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 6.0622 1.5000 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 2.5981 -1.5000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -2.0000 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 1 22 1 0 0 0 0 2 23 1 0 0 0 0 3 4 2 0 0 0 0 3 9 1 0 0 0 0 4 12 1 0 0 0 0 5 8 2 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 6 13 2 0 0 0 0 7 10 2 0 0 0 0 7 24 1 0 0 0 0 8 18 1 0 0 0 0 9 10 1 0 0 0 0 9 17 2 0 0 0 0 10 15 1 0 0 0 0 11 14 2 0 0 0 0 11 19 1 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 14 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 15 20 2 0 0 0 0 16 17 1 0 0 0 0 16 21 1 0 0 0 0 17 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	44613668
ChEMBL	CHEMBL1079791
ZINC

Physicochemical Properties

Molecular Weight:	330.07
ALogP:	-2.1512
MLogP:	2.56
XLogP:	0.624
# Rotatable Bonds:	8
Polar Surface Area:	105.45
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	24

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