NPASS Natural Product

Natural Product: NPC93398

Natural Product ID:	NPC93398
Common Name:	7,4'-Dihydroxyflavan
IUPAC Name:	2-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-ol
Synonyms:	7,4'-Dihydroxyflavan
Molecular Formula:	C15H14O3
Standard InCHIKey:	YXMLGIGHGPSEKA-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C15H14O3/c16-12-5-1-10(2-6-12)14-8-4-11-3-7-13(17)9-15(11)18-14/h1-3,5-7,9,14,16-17H,4,8H2
Canonical SMILES:	Oc1ccc(cc1)C1CCc2c(O1)cc(cc2)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
NPO16111	Broussonetia kazinoki	Species	Moraceae	Eukaryota	PMID[9917310]
NPO27064	Taxus brevifolia	Species	Taxaceae	Eukaryota	TCMID*
NPO33390	broussonetia kanzinoki	Species	Moraceae	Eukaryota	PMID[22450131]
NPO5495	Broussonetia papyrifera	Species	Moraceae	Eukaryota	TCMID*

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Biological Activity

Activity Type	# Activity
ED50	3
IC50	4
Others	1

Activity Type	# Activity
Cell Line	3
Individual Protein	5

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	Inhibition	=	55.6	%	22450131
NPT1120	Individual Protein	Pancreatic triacylglycerol lipase	Sus scrofa	IC50	=	85100	nM	22450131
NPT2245	Cell Line	SiHa	Homo sapiens	ED50	=	8.9	ug/ml	9917310
NPT2306	Cell Line	Ca-Ski	Homo sapiens	ED50	=	17.4	ug/ml	9917310
NPT2428	Cell Line	HT-3	Homo sapiens	ED50	=	11.6	ug/ml	9917310
NPT3172	Individual Protein	Phospholipase A2 group IIA	Homo sapiens	IC50	>	3300	nM	18818074
NPT4061	Individual Protein	Phospholipase A2, membrane associated	Mus musculus	IC50	>	3300	nM	18818074
NPT4062	Individual Protein	Phospholipase A2 group IIA	Rattus norvegicus	IC50	>	3300	nM	18818074

Showing 1 to 8 of 8 entries

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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 NPC93398 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	238
0.1-0.2	1217
0.2-0.3	3029
0.3-0.4	9115
0.4-0.5	3951
0.5-0.6	2967
0.6-0.7	5117
0.7-0.8	4320
0.8-0.85	697
0.85-0.9	172
0.9-0.95	51
0.95-1	15

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Similarity Score	Similarity Level	Natural Product ID
0.855	High Similarity	NPC232164
0.855	High Similarity	NPC236306
0.855	High Similarity	NPC295261
0.855	High Similarity	NPC79943
0.855	High Similarity	NPC107586

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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 NPC93398 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	265
0.1-0.2	937
0.2-0.3	1442
0.3-0.4	2638
0.4-0.5	1892
0.5-0.6	1096
0.6-0.7	706
0.7-0.8	158
0.8-0.85	15
0.85-0.9	9
0.9-0.95	1
0.95-1	2

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.697	Remote Similarity	NPD2668	Approved
0.697	Remote Similarity	NPD4626	Approved
0.697	Remote Similarity	NPD2667	Approved
0.6972	Remote Similarity	NPD4308	Phase 3
0.6974	Remote Similarity	NPD1465	Phase 2

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	3500616
ChEMBL	CHEMBL508033
ZINC

Physicochemical Properties

Molecular Weight:	242.09
ALogP:	-1.3507
MLogP:	2.78
XLogP:	2.933
# Rotatable Bonds:	3
Polar Surface Area:	49.69
# H-Bond Aceptor:	0
# H-Bond Donor:	2
# Rings:	3
# Heavy Atoms:	18

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