NPASS Natural Product

Natural Product: NPC15231

Natural Product ID:	NPC15231
Common Name:	Haliclorensin C
IUPAC Name:	(3S)-3-methyl-azacyclohexadecane
Synonyms:	Haliclorensin C
Molecular Formula:	C16H33N
Standard InCHIKey:	BOCVLEJSICULOK-INIZCTEOSA-N
Standard InCHI:	InChI=1S/C16H33N/c1-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-15-16/h16-17H,2-15H2,1H3/t16-/m0/s1
Canonical SMILES:	C[C@H]1CCCCCCCCCCCCCNC1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO4186	Haliclona tulearensis	Species	Chalinidae	Eukaryota				PMID[19894692]

Biological Activity

Activity Type	# Activity
LD50	1

Activity Type	# Activity
Organism	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT176	Organism	Artemia salina	Artemia salina	LD50	=	2.1	nM	PubChem BioAssay data set

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 NPC15231 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	375
0.1-0.2	20080
0.2-0.3	9061
0.3-0.4	1099
0.4-0.5	213
0.5-0.6	46
0.6-0.7	11
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9211	High Similarity	NPC473035
0.7805	Intermediate Similarity	NPC326791
0.7317	Intermediate Similarity	NPC74599
0.7209	Intermediate Similarity	NPC167301
0.6905	Remote Similarity	NPC203203
0.6842	Remote Similarity	NPC270175
0.6842	Remote Similarity	NPC313882
0.675	Remote Similarity	NPC320889
0.641	Remote Similarity	NPC152949
0.6271	Remote Similarity	NPC472544
0.6154	Remote Similarity	NPC201713
0.6098	Remote Similarity	NPC21157
0.6098	Remote Similarity	NPC95589
0.6066	Remote Similarity	NPC469970
0.6	Remote Similarity	NPC193536
0.5962	Remote Similarity	NPC153803
0.5902	Remote Similarity	NPC53276
0.5789	Remote Similarity	NPC83032
0.5789	Remote Similarity	NPC125872
0.5781	Remote Similarity	NPC271640
0.575	Remote Similarity	NPC27675
0.5745	Remote Similarity	NPC471575
0.5745	Remote Similarity	NPC471440
0.5682	Remote Similarity	NPC323644
0.566	Remote Similarity	NPC133178
0.5641	Remote Similarity	NPC172053
0.561	Remote Similarity	NPC232311

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC15231 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	116
0.1-0.2	4825
0.2-0.3	3404
0.3-0.4	637
0.4-0.5	119
0.5-0.6	33
0.6-0.7	20
0.7-0.8	7
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.7907	Intermediate Similarity	NPD718	Approved
0.7907	Intermediate Similarity	NPD390	Approved
0.7805	Intermediate Similarity	NPD2707	Clinical (unspecified phase)
0.7551	Intermediate Similarity	NPD3721	Approved
0.7551	Intermediate Similarity	NPD3722	Approved
0.7179	Intermediate Similarity	NPD5385	Approved
0.7179	Intermediate Similarity	NPD5384	Approved
0.6923	Remote Similarity	NPD3734	Approved
0.6923	Remote Similarity	NPD2705	Approved
0.6923	Remote Similarity	NPD2706	Approved
0.675	Remote Similarity	NPD2274	Approved
0.675	Remote Similarity	NPD2275	Approved
0.6667	Remote Similarity	NPD2273	Clinical (unspecified phase)
0.6471	Remote Similarity	NPD4834	Discontinued
0.6415	Remote Similarity	NPD4839	Approved
0.64	Remote Similarity	NPD5379	Clinical (unspecified phase)
0.6341	Remote Similarity	NPD1156	Clinical (unspecified phase)
0.62	Remote Similarity	NPD874	Approved
0.62	Remote Similarity	NPD872	Approved
0.619	Remote Similarity	NPD2276	Clinical (unspecified phase)
0.6098	Remote Similarity	NPD401	Approved
0.6071	Remote Similarity	NPD627	Approved
0.6071	Remote Similarity	NPD625	Approved
0.6071	Remote Similarity	NPD628	Phase 3
0.6071	Remote Similarity	NPD626	Phase 3
0.6038	Remote Similarity	NPD5793	Discontinued
0.6	Remote Similarity	NPD3727	Discontinued
0.5758	Remote Similarity	NPD5365	Phase 2
0.5714	Remote Similarity	NPD9458	Approved

Structure

External Identifiers

PubChem CID	45379848
ChEMBL	CHEMBL1080039
ZINC

Physicochemical Properties

Molecular Weight:	239.26
ALogP:	-3.1762
MLogP:	3.11
XLogP:	6.464
# Rotatable Bonds:	1
Polar Surface Area:	12.03
# H-Bond Aceptor:	1
# H-Bond Donor:	1
# Rings:	1
# Heavy Atoms:	17

Download Data

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