NPASS Natural Product

Natural Product: NPC474445

Natural Product ID:	NPC474445
Common Name:	(15E)-16-Bromohexadeca-15-En-3,5,13-Triyne-1,2-Diol 1-Sulfate
IUPAC Name:	[(E)-16-bromo-2-hydroxyhexadec-15-en-3,5,13-triynyl] hydrogen sulfate
Synonyms:
Molecular Formula:	C16H19BrO5S
Standard InCHIKey:	JLXWOPVXQDFJGS-WYMLVPIESA-N
Standard InCHI:	InChI=1S/C16H19BrO5S/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(18)15-22-23(19,20)21/h12,14,16,18H,1-6,15H2,(H,19,20,21)/b14-12+
Canonical SMILES:	Br/C=C/C#CCCCCCCC#CC#CC(COS(=O)(=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	18161942

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 NPC474445 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	74
0.1-0.2	10180
0.2-0.3	14579
0.3-0.4	5478
0.4-0.5	422
0.5-0.6	129
0.6-0.7	20
0.7-0.8	1
0.8-0.85	3
0.85-0.9	2
0.9-0.95	1
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9184	High Similarity	NPC475723
0.8696	High Similarity	NPC474413
0.8696	High Similarity	NPC473539
0.8043	Intermediate Similarity	NPC473625
0.8	Intermediate Similarity	NPC475153
0.8	Intermediate Similarity	NPC57011
0.717	Intermediate Similarity	NPC473768
0.6731	Remote Similarity	NPC201948
0.6316	Remote Similarity	NPC295765
0.6296	Remote Similarity	NPC157096
0.6207	Remote Similarity	NPC475560
0.6154	Remote Similarity	NPC31121
0.614	Remote Similarity	NPC93639
0.614	Remote Similarity	NPC55383
0.6129	Remote Similarity	NPC329424
0.6122	Remote Similarity	NPC216416
0.6071	Remote Similarity	NPC31194
0.6071	Remote Similarity	NPC248884
0.6071	Remote Similarity	NPC471276
0.6071	Remote Similarity	NPC471275
0.6071	Remote Similarity	NPC85079
0.6071	Remote Similarity	NPC471280
0.6071	Remote Similarity	NPC125122
0.6	Remote Similarity	NPC19834
0.6	Remote Similarity	NPC124183
0.6	Remote Similarity	NPC35141
0.6	Remote Similarity	NPC55063
0.5965	Remote Similarity	NPC471281
0.5965	Remote Similarity	NPC477727
0.5965	Remote Similarity	NPC199286
0.5965	Remote Similarity	NPC72699
0.5926	Remote Similarity	NPC62014
0.5926	Remote Similarity	NPC101616
0.5918	Remote Similarity	NPC213767
0.5862	Remote Similarity	NPC165447
0.5862	Remote Similarity	NPC294278
0.5862	Remote Similarity	NPC197272
0.5862	Remote Similarity	NPC151782
0.5862	Remote Similarity	NPC475477
0.5862	Remote Similarity	NPC89824
0.5862	Remote Similarity	NPC9273
0.5862	Remote Similarity	NPC477723
0.5862	Remote Similarity	NPC256656
0.5862	Remote Similarity	NPC76198
0.5862	Remote Similarity	NPC170776
0.5862	Remote Similarity	NPC329608
0.5862	Remote Similarity	NPC224148
0.5862	Remote Similarity	NPC471959
0.5849	Remote Similarity	NPC149668
0.5806	Remote Similarity	NPC474577
0.5789	Remote Similarity	NPC302310
0.5789	Remote Similarity	NPC153538
0.5763	Remote Similarity	NPC473705
0.569	Remote Similarity	NPC473913
0.569	Remote Similarity	NPC474642
0.569	Remote Similarity	NPC249670
0.5667	Remote Similarity	NPC477724
0.5667	Remote Similarity	NPC187361
0.5667	Remote Similarity	NPC26102
0.5636	Remote Similarity	NPC108195

Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC474445 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	147
0.1-0.2	6238
0.2-0.3	2308
0.3-0.4	427
0.4-0.5	38
0.5-0.6	3
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

NPC474445 OpenBabel07101718222D 23 22 0 0 1 0 0 0 0 0999 V2000 -6.9282 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9282 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -4.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7942 -6.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0622 -3.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -6.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1962 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -5.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3301 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -4.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4641 -2.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.6603 -3.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5981 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.5263 -2.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8660 -1.5000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -1.0000 0.0000 C 0 0 3 0 0 0 0 0 0 0 0 0 -9.5263 -1.5000 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.7321 -0.0000 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 -1.0000 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 1 0 0 0 0 6 8 1 0 0 0 0 7 9 3 0 0 0 0 8 10 3 0 0 0 0 9 11 1 0 0 0 0 10 12 1 0 0 0 0 11 13 3 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 22 1 0 0 0 0 16 18 1 0 0 0 0 19 23 1 0 0 0 0 20 23 2 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 M END $$$$

External Identifiers

PubChem CID	10046723
ChEMBL	CHEMBL468667
ZINC

Physicochemical Properties

Molecular Weight:	402.01
ALogP:	0.5821
MLogP:	2.45
XLogP:	3.43
# Rotatable Bonds:	11
Polar Surface Area:	92.21
# H-Bond Aceptor:	5
# H-Bond Donor:	2
# Rings:	0
# Heavy Atoms:	23

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