NPASS Natural Product

Natural Product: NPC265871

Natural Product ID:	NPC265871
Common Name:	7-Hydroxy-5-Methoxyflavanone
IUPAC Name:	7-hydroxy-5-methoxy-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C16H14O4
Standard InCHIKey:	QQQCWVDPMPFUGF-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C16H14O4/c1-19-14-7-11(17)8-15-16(14)12(18)9-13(20-15)10-5-3-2-4-6-10/h2-8,13,17H,9H2,1H3
Canonical SMILES:	COc1cc(O)cc2c1C(=O)CC(O2)c1ccccc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	TCM_Taiwan*
NPO10494	Alpinia katsumadai	Species	Staphylinidae	Eukaryota	TM-MC*
NPO18117	Dalbergia odorifera	Species	Fabaceae	Eukaryota	TM-MC*
NPO2673	Alpinia chinensis	Species	Zingiberaceae	Eukaryota	TCM_Taiwan*
NPO30081	Alpinia speciosa	Species	Staphylinidae	Eukaryota	TCM_Taiwan*

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Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Cell Line	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT71	Cell Line	HEK293	Homo sapiens	FC	=	1		19307119

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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 NPC265871 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	234
0.1-0.2	1142
0.2-0.3	2339
0.3-0.4	5673
0.4-0.5	7548
0.5-0.6	2494
0.6-0.7	4109
0.7-0.8	3915
0.8-0.85	1538
0.85-0.9	1212
0.9-0.95	513
0.95-1	172

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Similarity Score	Similarity Level	Natural Product ID
0.9429	High Similarity	NPC187282
0.9429	High Similarity	NPC474161
0.9429	High Similarity	NPC476153
0.9429	High Similarity	NPC299011
0.9433	High Similarity	NPC132592

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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 NPC265871 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	258
0.1-0.2	887
0.2-0.3	1379
0.3-0.4	2367
0.4-0.5	2171
0.5-0.6	1300
0.6-0.7	556
0.7-0.8	172
0.8-0.85	40
0.85-0.9	20
0.9-0.95	8
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7134	Intermediate Similarity	NPD7440	Discontinued
0.7143	Intermediate Similarity	NPD2403	Approved
0.7143	Intermediate Similarity	NPD2353	Approved
0.7143	Intermediate Similarity	NPD2355	Clinical (unspecified phase)
0.7143	Intermediate Similarity	NPD6585	Discontinued

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Structure

External Identifiers

PubChem CID	4053302
ChEMBL	CHEMBL427218
ZINC

Physicochemical Properties

Molecular Weight:	270.09
ALogP:	-0.9456
MLogP:	2.78
XLogP:	3.012
# Rotatable Bonds:	4
Polar Surface Area:	55.76
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	20

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