NPASS Natural Product

Natural Product: NPC118813

Natural Product ID:	NPC118813
Common Name:	4',5,7-Trihydroxy Homoisoflavanone
IUPAC Name:	(3R)-5,7-dihydroxy-3-[(4-hydroxyphenyl)methyl]-2,3-dihydrochromen-4-one
Synonyms:
Molecular Formula:	C16H14O5
Standard InCHIKey:	FIASLUPJXGTCKM-SNVBAGLBSA-N
Standard InCHI:	InChI=1S/C16H14O5/c17-11-3-1-9(2-4-11)5-10-8-21-14-7-12(18)6-13(19)15(14)16(10)20/h1-4,6-7,10,17-19H,5,8H2/t10-/m1/s1
Canonical SMILES:	Oc1ccc(cc1)C[C@@H]1COc2c(C1=O)c(O)cc(c2)O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO20812	Soymida febrifuga	Species	Meliaceae	Eukaryota		Myanmar		PMID[19689125]
NPO33045	bellevalia eigii	Species	Hyacinthaceae	Eukaryota	Bulbs	Irbid, Jordan		PMID[26147490]

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Biological Activity

Activity Type	# Activity
IC50	7
MIC	5

Activity Type	# Activity
Cell Line	5
Organism	5
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT139	Cell Line	HT-29	Homo sapiens	IC50	>	20000	nM	17060532
NPT16	Organism	Staphylococcus aureus	Staphylococcus aureus	MIC	>	125	ug/ml	19581457
NPT165	Cell Line	HeLa	Homo sapiens	IC50	>	100000	nM	24856067
NPT19	Organism	Escherichia coli	Escherichia coli	MIC	>	125	ug/ml	19615900
NPT2	Others	Unspecified		IC50	=	57800	nM	19729316
NPT2	Others	Unspecified		IC50	>	100000	nM	19734910
NPT20	Organism	Candida albicans	Candida albicans	MIC	>	125	ug/ml	19919060
NPT21	Organism	Aspergillus niger	Aspergillus niger	MIC	>	125	ug/ml	8691203
NPT400	Cell Line	MDA-MB-435	Homo sapiens	IC50	>	20000	nM	24893224
NPT453	Cell Line	HT-1080	Homo sapiens	IC50	>	100000	nM	15711537

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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 NPC118813 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	265
0.1-0.2	1185
0.2-0.3	2437
0.3-0.4	6108
0.4-0.5	7071
0.5-0.6	2474
0.6-0.7	4288
0.7-0.8	3855
0.8-0.85	1610
0.85-0.9	1014
0.9-0.95	481
0.95-1	101

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Similarity Score	Similarity Level	Natural Product ID
0.9343	High Similarity	NPC241838
0.9343	High Similarity	NPC220062
0.9343	High Similarity	NPC217186
0.9343	High Similarity	NPC96565
0.9343	High Similarity	NPC301217

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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 NPC118813 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	284
0.1-0.2	893
0.2-0.3	1396
0.3-0.4	2392
0.4-0.5	2124
0.5-0.6	1324
0.6-0.7	528
0.7-0.8	153
0.8-0.85	43
0.85-0.9	17
0.9-0.95	4
0.95-1	3

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7099	Intermediate Similarity	NPD6280	Approved
0.7099	Intermediate Similarity	NPD6279	Approved
0.7101	Intermediate Similarity	NPD5940	Clinical (unspecified phase)
0.7115	Intermediate Similarity	NPD3887	Approved
0.712	Intermediate Similarity	NPD7584	Approved

Showing 1 to 5 of 200 entries

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Structure

NPC118813 OpenBabel07101718202D 21 23 0 0 1 0 0 0 0 0999 V2000 2.5981 1.5000 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 3.4641 2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3301 0.5000 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 -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 1.5000 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 0.8660 0.5000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3301 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 -0.8660 1.5000 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 0.0000 -0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1962 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 2 0 0 0 0 2 4 2 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 12 1 0 0 0 0 7 14 2 0 0 0 0 8 10 1 0 0 0 0 8 21 1 0 0 0 0 10 5 1 1 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 13 15 2 0 0 0 0 13 19 1 0 0 0 0 14 15 1 0 0 0 0 14 21 1 0 0 0 0 15 16 1 0 0 0 0 16 20 2 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	638291
ChEMBL	CHEMBL1080799
ZINC

Physicochemical Properties

Molecular Weight:	286.08
ALogP:	-1.6107
MLogP:	2.67
XLogP:	1.299
# Rotatable Bonds:	5
Polar Surface Area:	86.99
# H-Bond Aceptor:	1
# H-Bond Donor:	3
# Rings:	3
# Heavy Atoms:	21

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