NPASS Natural Product

Natural Product: NPC7151

Natural Product ID:	NPC7151
Common Name:	Isosclerone
IUPAC Name:	(4S)-4,8-dihydroxy-3,4-dihydro-2H-naphthalen-1-one
Synonyms:
Molecular Formula:	C10H10O3
Standard InCHIKey:	ZXYYTDCENDYKBR-ZETCQYMHSA-N
Standard InCHI:	InChI=1S/C10H10O3/c11-7-4-5-9(13)10-6(7)2-1-3-8(10)12/h1-3,7,11-12H,4-5H2/t7-/m0/s1
Canonical SMILES:	O[C@H]1CCC(=O)c2c1cccc2O
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO14189	Osmundaria spiralis	Species	Rhodomelaceae	Eukaryota	UNPD*
NPO14628	Rhinella spinulosa	Species	Bufonidae	Eukaryota	UNPD*
NPO15482	Vanderbylia fraxinea	Species	Polyporaceae	Eukaryota	UNPD*
NPO16391	Protea neriifolia	Species	Proteaceae	Eukaryota	UNPD*
NPO17771	Senna didymobotrya	Species	Fabaceae	Eukaryota	UNPD*
NPO17804	Melanocarpus albomyces	Species	Chaetomiaceae	Eukaryota	UNPD*
NPO18706	Anemone thalictroides	Species	Ranunculaceae	Eukaryota	UNPD*
NPO20264	Moonia heterophylla	NA	NA	NA	UNPD*
NPO22152	Tecoma undulata	Species	Bignoniaceae	Eukaryota	UNPD*
NPO22283	Alhagi maurorum	Species	Fabaceae	Eukaryota	UNPD*

Showing 1 to 10 of 55 entries

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Biological Activity

Activity Type	# Activity
Ki	2
MIC	2
Others	6

Activity Type	# Activity
Cell Line	6
Individual Protein	2
Organism	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT20	Organism	Candida albicans	Candida albicans	MIC	=	40	ug/ml	26035018
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	50	%	25011914
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	70	%	25011914
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	66	%	25011914
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	89	%	25011914
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	87	%	25011914
NPT83	Cell Line	MCF7	Homo sapiens	Activity	=	97	%	25011914
NPT85	Organism	Filobasidiella neoformans	Cryptococcus neoformans	MIC	=	30	ug/ml	26035018
NPT979	Individual Protein	Caspase-3	Homo sapiens	Ki	=	732120	nM	25011914
NPT980	Individual Protein	Apoptosis regulator Bcl-2	Homo sapiens	Ki	=	474760	nM	25011914

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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 NPC7151 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	188
0.1-0.2	1030
0.2-0.3	2212
0.3-0.4	5504
0.4-0.5	8327
0.5-0.6	3945
0.6-0.7	6932
0.7-0.8	2488
0.8-0.85	198
0.85-0.9	55
0.9-0.95	6
0.95-1	4

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Similarity Score	Similarity Level	Natural Product ID
0.8106	Intermediate Similarity	NPC282780
0.8106	Intermediate Similarity	NPC50924
0.8106	Intermediate Similarity	NPC166480
0.8106	Intermediate Similarity	NPC44437
0.811	Intermediate Similarity	NPC10926

Showing 1 to 5 of 200 entries

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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 NPC7151 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	209
0.1-0.2	920
0.2-0.3	1330
0.3-0.4	2478
0.4-0.5	2332
0.5-0.6	1248
0.6-0.7	560
0.7-0.8	81
0.8-0.85	0
0.85-0.9	2
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6618	Remote Similarity	NPD5350	Clinical (unspecified phase)
0.6619	Remote Similarity	NPD5647	Approved
0.6621	Remote Similarity	NPD3748	Approved
0.6621	Remote Similarity	NPD4308	Phase 3
0.6622	Remote Similarity	NPD1196	Approved

Showing 1 to 5 of 200 entries

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Structure

External Identifiers

PubChem CID	13369486
ChEMBL	CHEMBL3318321
ZINC

Physicochemical Properties

Molecular Weight:	178.06
ALogP:	-1.488
MLogP:	2.23
XLogP:	0.33
# Rotatable Bonds:	2
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	13

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