NPASS Natural Product

Natural Product: NPC273683

Natural Product ID:	NPC273683
Common Name:	Lacinilene C
IUPAC Name:	(1R)-1,7-dihydroxy-1,6-dimethyl-4-propan-2-ylnaphthalen-2-one
Synonyms:	Lacinilene C
Molecular Formula:	C15H18O3
Standard InCHIKey:	JLCJSBOHWRDWQW-OAHLLOKOSA-N
Standard InCHI:	InChI=1S/C15H18O3/c1-8(2)10-6-14(17)15(4,18)12-7-13(16)9(3)5-11(10)12/h5-8,16,18H,1-4H3/t15-/m1/s1
Canonical SMILES:	CC(C1=CC(=O)[C@](c2c1cc(C)c(c2)O)(C)O)C
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
NPO15986	Alangium chinense	Species	Cornaceae	Eukaryota	Roots			PMID[23734721]
NPO29953	Bombax malabaricum	Species	Malvaceae	Eukaryota				PMID[17764148]

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Biological Activity

Activity Type	# Activity
IC50	3

Activity Type	# Activity
Cell Line	1
Organism	1
Subcellular	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT1084	Subcellular	Liver microsomes	Rattus norvegicus	IC50	=	39800	nM	25739048
NPT2511	Cell Line	HGC-27	Homo sapiens	IC50	>	10000	nM	26854381
NPT3494	Organism	Coxsackievirus	Coxsackievirus	IC50	=	15400	nM	23327759

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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 NPC273683 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	216
0.1-0.2	1186
0.2-0.3	2113
0.3-0.4	5162
0.4-0.5	7999
0.5-0.6	5157
0.6-0.7	6896
0.7-0.8	1954
0.8-0.85	170
0.85-0.9	28
0.9-0.95	7
0.95-1	1

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Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC475733
0.8	Intermediate Similarity	NPC174087
0.8014	Intermediate Similarity	NPC478160
0.8015	Intermediate Similarity	NPC118919
0.8015	Intermediate Similarity	NPC471530

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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 NPC273683 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	247
0.1-0.2	1004
0.2-0.3	1268
0.3-0.4	2558
0.4-0.5	2213
0.5-0.6	1302
0.6-0.7	498
0.7-0.8	67
0.8-0.85	4
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6587	Remote Similarity	NPD5030	Phase 2
0.6587	Remote Similarity	NPD5039	Approved
0.6587	Remote Similarity	NPD1242	Phase 1
0.6594	Remote Similarity	NPD4879	Approved
0.6597	Remote Similarity	NPD6410	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	170551
ChEMBL	CHEMBL254803
ZINC

Physicochemical Properties

Molecular Weight:	246.13
ALogP:	0.3506
MLogP:	2.78
XLogP:	2.163
# Rotatable Bonds:	7
Polar Surface Area:	57.53
# H-Bond Aceptor:	2
# H-Bond Donor:	2
# Rings:	2
# Heavy Atoms:	18

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