NPASS Natural Product

Natural Product: NPC153803

Natural Product ID:	NPC153803
Common Name:	Haliclorensin B
IUPAC Name:	(9S)-9-methyl-1-aza-11-azoniabicyclo[9.3.1]pentadec-11(15)-ene
Synonyms:
Molecular Formula:	C14H27N2
Standard InCHIKey:	RRYZSUIWWKSJNC-AWEZNQCLSA-N
Standard InCHI:	InChI=1S/C14H27N2/c1-14-8-5-3-2-4-6-9-15-10-7-11-16(12-14)13-15/h13-14H,2-12H2,1H3/q+1/t14-/m0/s1
Canonical SMILES:	C[C@H]1CCCCCCC[N+]2=CN(C1)CCC2
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	=	2.2	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 NPC153803 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	456
0.1-0.2	22812
0.2-0.3	6644
0.3-0.4	821
0.4-0.5	138
0.5-0.6	17
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

Similarity Score	Similarity Level	Natural Product ID
0.6667	Remote Similarity	NPC472543
0.5965	Remote Similarity	NPC201713
0.5962	Remote Similarity	NPC15231
0.5763	Remote Similarity	NPC151004
0.5763	Remote Similarity	NPC243635
0.5763	Remote Similarity	NPC228980

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC153803 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	130
0.1-0.2	3878
0.2-0.3	4369
0.3-0.4	661
0.4-0.5	92
0.5-0.6	29
0.6-0.7	2
0.7-0.8	0
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
0.625	Remote Similarity	NPD4834	Discontinued
0.6182	Remote Similarity	NPD5379	Clinical (unspecified phase)
0.5862	Remote Similarity	NPD5793	Discontinued
0.5833	Remote Similarity	NPD3727	Discontinued
0.5763	Remote Similarity	NPD1822	Approved
0.5763	Remote Similarity	NPD1821	Approved
0.5763	Remote Similarity	NPD1823	Approved
0.5745	Remote Similarity	NPD2274	Approved
0.5745	Remote Similarity	NPD5385	Approved
0.5745	Remote Similarity	NPD5384	Approved
0.5745	Remote Similarity	NPD2275	Approved
0.5667	Remote Similarity	NPD4839	Approved

Structure

External Identifiers

PubChem CID	46878860
ChEMBL	CHEMBL1075796
ZINC

Physicochemical Properties

Molecular Weight:	223.22
ALogP:	-3.8653
MLogP:	2.78
XLogP:	3.955
# Rotatable Bonds:	1
Polar Surface Area:	6.25
# H-Bond Aceptor:	1
# H-Bond Donor:	0
# Rings:	2
# Heavy Atoms:	16

Download Data

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General Info & Identifiers & Properties
Structure MOL file
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