NPASS Natural Product

Natural Product: NPC142731

Natural Product ID:	NPC142731
Common Name:	Ddd01025617
IUPAC Name:	(2S,3S)-3,5,7-trihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	(2S,3S)-3,4',5,7-Tetrahydroxyflavanone
Molecular Formula:	C15H12O6
Standard InCHIKey:	PADQINQHPQKXNL-CABCVRRESA-N
Standard InCHI:	InChI=1S/C15H12O6/c16-8-3-1-7(2-4-8)15-14(20)13(19)12-10(18)5-9(17)6-11(12)21-15/h1-6,14-18,20H/t14-,15+/m1/s1
Canonical SMILES:	Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1O)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO16448	Corydalis pseudoadunca	Species	Papaveraceae	Eukaryota	UNPD*
NPO18840	Platycladi cacumen	NA	NA	NA	TCMSP*
NPO19123	Polygonatum zanlanscianense	Species	Asparagaceae	Eukaryota	UNPD*
NPO20608	Gleditsia sinensis	Species	Fabaceae	Eukaryota	TM-MC*
NPO20774	Phellodendri chinrnsis cortex	NA	NA	NA	TCMSP*
NPO23880	Ramulus mori	Species	Phasmatidae	Eukaryota	TCMSP*
NPO25611	Smilax china	Species	Smilacaceae	Eukaryota	TM-MC*
NPO26259	Streptomyces rimofaciens	Species	Streptomycetaceae	Bacteria	UNPD*
NPO29548	Polygoni orientalis fructus	NA	NA	NA	TCMSP*
NPO29616	Polygoni avicularis herba	NA	NA	NA	TCMSP*

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Biological Activity

Activity Type	# Activity
EC50	1
Others	2

Activity Type	# Activity
Cell Line	1
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1	Others	Radical scavenging activity		EC50	>	100000	nM	26481151
NPT113	Cell Line	RAW264.7	Mus musculus	Inhibition	<	10	%	26481151
NPT2	Others	Unspecified		Inhibition	=	-7.811	%	10.6019/CHEMBL3507680

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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 NPC142731 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	300
0.1-0.2	1097
0.2-0.3	2575
0.3-0.4	6287
0.4-0.5	6787
0.5-0.6	2726
0.6-0.7	3962
0.7-0.8	3911
0.8-0.85	1592
0.85-0.9	1258
0.9-0.95	355
0.95-1	39

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Similarity Score	Similarity Level	Natural Product ID
0.9161	High Similarity	NPC220998
0.9161	High Similarity	NPC73028
0.9161	High Similarity	NPC32739
0.9161	High Similarity	NPC265040
0.9161	High Similarity	NPC10937

Showing 1 to 5 of 200 entries

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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 NPC142731 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	292
0.1-0.2	836
0.2-0.3	1605
0.3-0.4	2543
0.4-0.5	2011
0.5-0.6	1188
0.6-0.7	473
0.7-0.8	158
0.8-0.85	25
0.85-0.9	22
0.9-0.95	8
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7059	Intermediate Similarity	NPD3764	Approved
0.7059	Intermediate Similarity	NPD7871	Phase 2
0.7059	Intermediate Similarity	NPD7870	Phase 2
0.7067	Intermediate Similarity	NPD1470	Approved
0.7073	Intermediate Similarity	NPD7458	Discontinued

Showing 1 to 5 of 200 entries

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Structure

CID142731 OpenBabel06191715502D 21 23 0 0 1 0 0 0 0 0999 V2000 -2.5981 -0.5000 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 -3.4641 -0.0000 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 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 -0.0000 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 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 0.8660 -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 0.0000 -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 2 0 0 0 0 0 0 0 0 0 -0.8660 -0.5000 0.0000 C 0 0 1 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 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 -1.7321 -2.0000 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 3 1 0 0 0 0 1 7 2 0 0 0 0 2 4 2 0 0 0 0 2 7 1 0 0 0 0 3 8 2 0 0 0 0 4 8 1 0 0 0 0 5 9 2 0 0 0 0 5 10 1 0 0 0 0 6 9 1 0 0 0 0 6 11 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 12 2 0 0 0 0 10 18 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 12 13 1 0 0 0 0 13 14 1 0 0 0 0 13 19 2 0 0 0 0 14 15 1 0 0 0 0 14 20 1 1 0 0 0 15 7 1 6 0 0 0 15 21 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	9838882
ChEMBL	CHEMBL1933859
ZINC

Physicochemical Properties

Molecular Weight:	288.06
ALogP:	-2.4666
MLogP:	2.45
XLogP:	0.562
# Rotatable Bonds:	5
Polar Surface Area:	107.22
# H-Bond Aceptor:	2
# H-Bond Donor:	4
# Rings:	3
# Heavy Atoms:	21

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