NPASS Natural Product

Natural Product: NPC107586

Natural Product ID:	NPC107586
Common Name:	(2S)-5,7,2'-Trihydroxyflavanone
IUPAC Name:	(2S)-5,7-dihydroxy-2-(2-hydroxyphenyl)-2,3-dihydrochromen-4-one
Synonyms:	(2S)-5,7,2'-Trihydroxyflavanone
Molecular Formula:	C15H12O5
Standard InCHIKey:	LSLXUDALHVEMQB-ZDUSSCGKSA-N
Standard InCHI:	InChI=1S/C15H12O5/c16-8-5-11(18)15-12(19)7-13(20-14(15)6-8)9-3-1-2-4-10(9)17/h1-6,13,16-18H,7H2/t13-/m0/s1
Canonical SMILES:	Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccccc1O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO26507	Galenia africana	Species	Aizoaceae	Eukaryota	Leaves			PMID[20035557]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
IC50	1
MIC	3
Others	3

Activity Type	# Activity
Cell Line	1
Organism	6

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT466	Cell Line	U-937	Homo sapiens	IC50	=	110300	nM	19691309
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MBC	=	441.1	nM	23806110
NPT602	Organism	Mycobacterium smegmatis	Mycobacterium smegmatis	MIC	=	110200	nM	23806110
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MBC	=	735.1	nM	19691309
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	MIC	=	367600	nM	19691309
NPT88	Organism	Mycobacterium tuberculosis	Mycobacterium tuberculosis	Inhibition	=	99.5	%	19691309

Showing 1 to 6 of 6 entries

Previous1Next

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 NPC107586 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	271
0.1-0.2	1161
0.2-0.3	2650
0.3-0.4	6405
0.4-0.5	6661
0.5-0.6	2490
0.6-0.7	4407
0.7-0.8	3675
0.8-0.85	1601
0.85-0.9	994
0.9-0.95	464
0.95-1	110

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.9353	High Similarity	NPC110776
0.9353	High Similarity	NPC303185
0.9353	High Similarity	NPC87486
0.9353	High Similarity	NPC124780
0.9353	High Similarity	NPC271590

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC107586 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	283
0.1-0.2	891
0.2-0.3	1478
0.3-0.4	2450
0.4-0.5	2053
0.5-0.6	1292
0.6-0.7	495
0.7-0.8	155
0.8-0.85	39
0.85-0.9	16
0.9-0.95	6
0.95-1	3

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7059	Intermediate Similarity	NPD5406	Approved
0.7066	Intermediate Similarity	NPD7184	Clinical (unspecified phase)
0.7075	Intermediate Similarity	NPD9494	Approved
0.7078	Intermediate Similarity	NPD2424	Discontinued
0.709	Intermediate Similarity	NPD968	Approved

Showing 1 to 5 of 200 entries

Previous1 2 3 4 5…40Next

Structure

External Identifiers

PubChem CID	13889010
ChEMBL	CHEMBL1083820
ZINC

Physicochemical Properties

Molecular Weight:	272.07
ALogP:	-1.8144
MLogP:	2.56
XLogP:	1.108
# Rotatable Bonds:	4
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	20

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs