NPASS Natural Product

Natural Product: NPC84585

Natural Product ID:	NPC84585
Common Name:	(2S)-7-Hydroxyflavanone
IUPAC Name:	(2S)-7-hydroxy-2-phenyl-2,3-dihydrochromen-4-one
Synonyms:	(2S)-7-Hydroxyflavanone
Molecular Formula:	C15H12O3
Standard InCHIKey:	SWAJPHCXKPCPQZ-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C15H12O3/c16-11-6-7-12-13(17)9-14(18-15(12)8-11)10-4-2-1-3-5-10/h1-8,14,16H,9H2/t14-/m0/s1
Canonical SMILES:	Oc1ccc2c(c1)O[C@@H](CC2=O)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
NPO10038.1	Abies pinsapo var. marocana	Varieties	Pinaceae	Eukaryota	UNPD*
NPO10132	Schizophyllum lobatum	Species	Schizophyllaceae	Eukaryota	UNPD*
NPO1086	Botrytis cinerea	Species	Sclerotiniaceae	Eukaryota	UNPD*
NPO10936	Andira retusa	Species	Fabaceae	Eukaryota	UNPD*
NPO11000	Eupatorium laevigatum	Species	Asteraceae	Eukaryota	UNPD*
NPO11277	Baeckea frutescens	Species	Myrtaceae	Eukaryota	UNPD*
NPO11473	Viburnum lantana	Species	Adoxaceae	Eukaryota	UNPD*
NPO11607	Marrubium parviflorum	Species	Lamiaceae	Eukaryota	UNPD*
NPO11833	Dyssodia anthemidifolia	Species	Asteraceae	Eukaryota	UNPD*
NPO1202	Psathyrotes ramosissima	Species	Asteraceae	Eukaryota	UNPD*

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Biological Activity

Activity Type	# Activity
IC50	10
Others	1

Activity Type	# Activity
Cell Line	7
Others	4

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	18440233
NPT2	Others	Unspecified		IC50	>	500	ug/ml	1479375
NPT2	Others	Unspecified		IC50	=	51900	nM	18440233
NPT2	Others	Unspecified		IC50	=	99900	nM	18440233
NPT2	Others	Unspecified		IC50	>	100000	nM	18440233
NPT395	Cell Line	SF-268	Homo sapiens	IC50	>	50000	nM	20704331
NPT397	Cell Line	NCI-H460	Homo sapiens	IC50	>	50000	nM	20704331
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	>	100000	nM	18440233
NPT461	Cell Line	PANC-1	Homo sapiens	CD100	>	0.1	nM	17950610
NPT81	Cell Line	A549	Homo sapiens	IC50	>	100000	nM	18440233

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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 NPC84585 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	279
0.1-0.2	1210
0.2-0.3	2685
0.3-0.4	6679
0.4-0.5	6354
0.5-0.6	2494
0.6-0.7	4532
0.7-0.8	3644
0.8-0.85	1675
0.85-0.9	871
0.9-0.95	412
0.95-1	54

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Similarity Score	Similarity Level	Natural Product ID
0.9265	High Similarity	NPC299379
0.9265	High Similarity	NPC209560
0.9265	High Similarity	NPC116632
0.927	High Similarity	NPC18260
0.927	High Similarity	NPC78913

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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 NPC84585 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	293
0.1-0.2	921
0.2-0.3	1456
0.3-0.4	2458
0.4-0.5	2051
0.5-0.6	1275
0.6-0.7	489
0.7-0.8	158
0.8-0.85	35
0.85-0.9	18
0.9-0.95	4
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7071	Intermediate Similarity	NPD405	Clinical (unspecified phase)
0.7089	Intermediate Similarity	NPD6273	Approved
0.709	Intermediate Similarity	NPD968	Approved
0.7095	Intermediate Similarity	NPD3027	Phase 3
0.7097	Intermediate Similarity	NPD7003	Approved

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Structure

External Identifiers

PubChem CID	688857
ChEMBL	CHEMBL402744
ZINC

Physicochemical Properties

Molecular Weight:	240.08
ALogP:	-0.8938
MLogP:	2.78
XLogP:	3.456
# Rotatable Bonds:	2
Polar Surface Area:	46.53
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	3
# Heavy Atoms:	18

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