NPASS Natural Product

Natural Product: NPC476681

Natural Product ID:	NPC476681
Common Name:	(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carbonitrile
IUPAC Name:	(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalene-1-carbonitrile
Synonyms:
Molecular Formula:	C16H25N
Standard InCHIKey:	UZOKDTCVQZBQPP-UGUYLWEFSA-N
Standard InCHI:	InChI=1S/C16H25N/c1-12(2)13-7-5-8-15(3)9-6-10-16(4,11-17)14(13)15/h13-14H,1,5-10H2,2-4H3/t13-,14+,15+,16+/m1/s1
Canonical SMILES:	N#C[C@]1(C)CCC[C@]2([C@@H]1[C@H](CCC2)C(=C)C)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
NPO33521	Axinyssa terpnis	Species	Halichondriidae	Eukaryota		Chuuk Atoll, Federated States of Micronesia		PMID[9548881]

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Biological Activity

Activity Type	# Activity
IC50	1
Others	1

Activity Type	# Activity
Cell Line	1
Organism	1

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT140	Organism	Artemia	Artemia	LC50	=	50	ug/ml	9548881
NPT168	Cell Line	P388	Mus musculus	IC50	=	8.3	ug/ml	9548881

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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 NPC476681 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	147
0.1-0.2	5134
0.2-0.3	15342
0.3-0.4	7045
0.4-0.5	2674
0.5-0.6	479
0.6-0.7	41
0.7-0.8	16
0.8-0.85	6
0.85-0.9	4
0.9-0.95	1
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC60565
0.5652	Remote Similarity	NPC176107
0.5652	Remote Similarity	NPC197805
0.5652	Remote Similarity	NPC68703
0.5652	Remote Similarity	NPC69649

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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 NPC476681 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	170
0.1-0.2	3723
0.2-0.3	3915
0.3-0.4	1073
0.4-0.5	232
0.5-0.6	45
0.6-0.7	2
0.7-0.8	1
0.8-0.85	0
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
0.5921	Remote Similarity	NPD8028	Phase 2
0.5965	Remote Similarity	NPD8262	Approved
0.6087	Remote Similarity	NPD6939	Phase 2
0.6087	Remote Similarity	NPD6938	Clinical (unspecified phase)
0.7347	Intermediate Similarity	NPD1799	Clinical (unspecified phase)

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Structure

External Identifiers

PubChem CID	44575477
ChEMBL	CHEMBL504702
ZINC

Physicochemical Properties

Molecular Weight:	231.20
ALogP:	1.564
MLogP:	3.11
XLogP:	5.334
# Rotatable Bonds:	4
Polar Surface Area:	23.79
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	17

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