NPASS Natural Product

Natural Product: NPC57011

Natural Product ID:	NPC57011
Common Name:	(15E)-16-Bromohexadeca-15-En-3,5,11,13-Tetrayne-1-Ol 1-Sulfate
IUPAC Name:	[(E)-16-bromohexadec-15-en-3,5,11,13-tetraynyl] hydrogen sulfate
Synonyms:
Molecular Formula:	C16H15BrO4S
Standard InCHIKey:	ZYRPLGCEMFCUPQ-FYWRMAATSA-N
Standard InCHI:	InChI=1S/C16H15BrO4S/c17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-21-22(18,19)20/h13,15H,1-4,14,16H2,(H,18,19,20)/b15-13+
Canonical SMILES:	Br/C=C/C#CC#CCCCCC#CC#CCCOS(=O)(=O)O
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
NPO32781	diplastrella sp.	Species	Spirastrellidae	Eukaryota		Philippines		PMID[12762803]

Biological Activity

Activity Type	# Activity
IC50	1

Activity Type	# Activity
Individual Protein	1

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT23	Individual Protein	Integrase	Human immunodeficiency virus 1	IC50	=	30	ug/ml	12828469

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 NPC57011 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	197
0.1-0.2	18583
0.2-0.3	10689
0.3-0.4	1193
0.4-0.5	180
0.5-0.6	40
0.6-0.7	4
0.7-0.8	2
0.8-0.85	1
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.8	Intermediate Similarity	NPC474445
0.7347	Intermediate Similarity	NPC475723
0.7209	Intermediate Similarity	NPC473625
0.6739	Remote Similarity	NPC474413
0.6739	Remote Similarity	NPC473539
0.62	Remote Similarity	NPC475153
0.6078	Remote Similarity	NPC473768
0.5909	Remote Similarity	NPC195109
0.5745	Remote Similarity	NPC469713
0.5682	Remote Similarity	NPC213767
0.5652	Remote Similarity	NPC171978
0.5652	Remote Similarity	NPC277382

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC57011 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	391
0.1-0.2	7218
0.2-0.3	1387
0.3-0.4	157
0.4-0.5	8
0.5-0.6	0
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

Similarity Score	Similarity Level	Drug ID	Developmental Stage
		NPD

Structure

NPC57011 OpenBabel07101718332D 22 21 0 0 0 0 0 0 0 0999 V2000 3.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -6.0622 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0000 -3.4641 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5000 -2.5981 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0000 -1.7321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0000 -5.1962 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5000 -4.3301 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5000 -0.8660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5000 -4.3301 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 5 7 3 0 0 0 0 6 8 3 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 9 11 3 0 0 0 0 10 12 3 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 16 21 1 0 0 0 0 18 22 1 0 0 0 0 19 22 2 0 0 0 0 20 22 2 0 0 0 0 21 22 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	11731729
ChEMBL	CHEMBL468248
ZINC

Physicochemical Properties

Molecular Weight:	381.99
ALogP:	2.5148
MLogP:	2.56
XLogP:	3.716
# Rotatable Bonds:	8
Polar Surface Area:	71.98
# H-Bond Aceptor:	4
# H-Bond Donor:	1
# Rings:	0
# Heavy Atoms:	22

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