NPASS Natural Product

Natural Product: NPC476683

Natural Product ID:	NPC476683
Common Name:	[(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] thiocyanate
IUPAC Name:	[(1R,4aS,8S,8aS)-1,4a-dimethyl-8-prop-1-en-2-yl-2,3,4,5,6,7,8,8a-octahydronaphthalen-1-yl] thiocyanate
Synonyms:
Molecular Formula:	C16H25NS
Standard InCHIKey:	WJOKCRYHZPESMJ-FXUDXRNXSA-N
Standard InCHI:	InChI=1S/C16H25NS/c1-12(2)13-7-5-8-15(3)9-6-10-16(4,14(13)15)18-11-17/h13-14H,1,5-10H2,2-4H3/t13-,14+,15+,16-/m1/s1
Canonical SMILES:	N#CS[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

Show entries

Search:

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]

Showing 1 to 1 of 1 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1

Activity Type	# Activity
Organism	1

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT140	Organism	Artemia	Artemia	LC50	=	50	ug/ml	9548881

Showing 1 to 1 of 1 entries

Previous1Next

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 NPC476683 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	221
0.1-0.2	6142
0.2-0.3	15380
0.3-0.4	6799
0.4-0.5	2081
0.5-0.6	223
0.6-0.7	38
0.7-0.8	5
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5606	Remote Similarity	NPC11130
0.5616	Remote Similarity	NPC138409
0.5645	Remote Similarity	NPC236623
0.5652	Remote Similarity	NPC197238
0.5652	Remote Similarity	NPC202118

Showing 1 to 5 of 69 entries

Previous1 2 3 4 5…14Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC476683 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	219
0.1-0.2	3857
0.2-0.3	3926
0.3-0.4	950
0.4-0.5	197
0.5-0.6	11
0.6-0.7	1
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.6792	Remote Similarity	NPD1799	Clinical (unspecified phase)

Showing 1 to 1 of 1 entries

Previous1Next

Structure

External Identifiers

PubChem CID	44575484
ChEMBL	CHEMBL447569
ZINC

Physicochemical Properties

Molecular Weight:	263.17
ALogP:	2.201
MLogP:	3
XLogP:	5.52
# Rotatable Bonds:	5
Polar Surface Area:	49.09
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	18

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs