NPASS Natural Product

Natural Product: NPC476682

Natural Product ID:	NPC476682
Common Name:	N-[(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide
IUPAC Name:	N-[(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl]formamide
Synonyms:
Molecular Formula:	C16H27NO
Standard InCHIKey:	JBJCEWWBNURZRA-FXUDXRNXSA-N
Standard InCHI:	InChI=1S/C16H27NO/c1-12(2)13-7-5-8-15(3)9-6-10-16(4,14(13)15)17-11-18/h11,13-14H,1,5-10H2,2-4H3,(H,17,18)/t13-,14+,15+,16-/m1/s1
Canonical SMILES:	OC=N[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	=	1.2	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 NPC476682 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	37
0.1-0.2	1005
0.2-0.3	15933
0.3-0.4	9223
0.4-0.5	3956
0.5-0.6	671
0.6-0.7	47
0.7-0.8	12
0.8-0.85	4
0.85-0.9	1
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Natural Product ID
0.56	Remote Similarity	NPC474086
0.56	Remote Similarity	NPC55462
0.5604	Remote Similarity	NPC249312
0.5606	Remote Similarity	NPC124851
0.5612	Remote Similarity	NPC247060

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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 NPC476682 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	62
0.1-0.2	886
0.2-0.3	5162
0.3-0.4	2513
0.4-0.5	472
0.5-0.6	66
0.6-0.7	0
0.7-0.8	0
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
0.5625	Remote Similarity	NPD873	Approved
0.5625	Remote Similarity	NPD871	Approved
0.5699	Remote Similarity	NPD5769	Clinical (unspecified phase)
0.5806	Remote Similarity	NPD1799	Clinical (unspecified phase)
0.587	Remote Similarity	NPD5771	Approved

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Structure

External Identifiers

PubChem CID	44575483
ChEMBL	CHEMBL479710
ZINC

Physicochemical Properties

Molecular Weight:	249.21
ALogP:	1.325
MLogP:	3
XLogP:	4.874
# Rotatable Bonds:	6
Polar Surface Area:	32.59
# H-Bond Aceptor:	2
# H-Bond Donor:	1
# Rings:	2
# Heavy Atoms:	18

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