Natural Product: NPC473625

Natural Product ID:  NPC473625
Common Name:   Diplyne D
IUPAC Name:   (E)-16-bromohexadec-15-en-3,5,11,13-tetrayne-1,2-diol
Synonyms:   Diplyne D
Molecular Formula:   C16H15BrO2
Standard InCHIKey:  XHSHGEFDZILCJI-WYMLVPIESA-N
Standard InCHI:  InChI=1S/C16H15BrO2/c17-14-12-10-8-6-4-2-1-3-5-7-9-11-13-16(19)15-18/h12,14,16,18-19H,1-3,5,15H2/b14-12+
Canonical SMILES:  Br/C=C/C#CC#CCCCCC#CC#CC(CO)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

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT23 Individual Protein Integrase Human immunodeficiency virus 1 IC50 > 50 ug/ml 11087583

  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 NPC473625 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

Similarity Score Similarity Level Natural Product ID
0.9268 High Similarity NPC474413
0.9268 High Similarity NPC473539
0.8444 Intermediate Similarity NPC475153
0.8261 Intermediate Similarity NPC473768
0.8043 Intermediate Similarity NPC474445
0.74 Intermediate Similarity NPC475723
0.7234 Intermediate Similarity NPC157096
0.7209 Intermediate Similarity NPC57011
0.7021 Intermediate Similarity NPC201948
0.6744 Remote Similarity NPC174396
0.6667 Remote Similarity NPC93639
0.6538 Remote Similarity NPC295765
0.6444 Remote Similarity NPC306850
0.6415 Remote Similarity NPC475560
0.6383 Remote Similarity NPC31121
0.6275 Remote Similarity NPC153538
0.6275 Remote Similarity NPC302310
0.62 Remote Similarity NPC35141
0.62 Remote Similarity NPC124183
0.6154 Remote Similarity NPC72699
0.6136 Remote Similarity NPC213767
0.6122 Remote Similarity NPC101616
0.6038 Remote Similarity NPC29234
0.6038 Remote Similarity NPC151782
0.6 Remote Similarity NPC216416
0.5965 Remote Similarity NPC474577
0.5962 Remote Similarity NPC248884
0.5962 Remote Similarity NPC85079
0.5962 Remote Similarity NPC471275
0.5962 Remote Similarity NPC31194
0.5962 Remote Similarity NPC471280
0.5962 Remote Similarity NPC471276
0.5962 Remote Similarity NPC125122
0.5957 Remote Similarity NPC329762
0.5957 Remote Similarity NPC103236
0.5957 Remote Similarity NPC27444
0.5926 Remote Similarity NPC473705
0.5882 Remote Similarity NPC55063
0.5882 Remote Similarity NPC19834
0.5849 Remote Similarity NPC291437
0.5849 Remote Similarity NPC473487
0.5849 Remote Similarity NPC199286
0.5849 Remote Similarity NPC471281
0.5849 Remote Similarity NPC477727
0.5849 Remote Similarity NPC328784
0.5818 Remote Similarity NPC477724
0.5818 Remote Similarity NPC26102
0.5818 Remote Similarity NPC187361
0.58 Remote Similarity NPC108195
0.58 Remote Similarity NPC62014
0.5745 Remote Similarity NPC471282
0.5741 Remote Similarity NPC197272
0.5741 Remote Similarity NPC170776
0.5741 Remote Similarity NPC59408
0.5741 Remote Similarity NPC224148
0.5741 Remote Similarity NPC471959
0.5741 Remote Similarity NPC165447
0.5741 Remote Similarity NPC71053
0.5741 Remote Similarity NPC76198
0.5741 Remote Similarity NPC9273
0.5741 Remote Similarity NPC55383
0.5741 Remote Similarity NPC89824
0.5741 Remote Similarity NPC477723
0.5741 Remote Similarity NPC329608
0.5741 Remote Similarity NPC294278
0.5741 Remote Similarity NPC475477
0.5741 Remote Similarity NPC256656
0.5714 Remote Similarity NPC473532
0.5714 Remote Similarity NPC149668
0.5714 Remote Similarity NPC110732
0.5714 Remote Similarity NPC49059
0.5714 Remote Similarity NPC256209
0.569 Remote Similarity NPC121034
0.5686 Remote Similarity NPC276825
0.5641 Remote Similarity NPC140389
0.5636 Remote Similarity NPC142092
0.5614 Remote Similarity NPC475353
0.5614 Remote Similarity NPC473910
0.5614 Remote Similarity NPC477725
0.5614 Remote Similarity NPC473896
0.5614 Remote Similarity NPC473735
0.5614 Remote Similarity NPC473725
0.5614 Remote Similarity NPC473721
0.5614 Remote Similarity NPC477726

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473625 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Similarity Score Similarity Level Drug ID Developmental Stage
0.6222 Remote Similarity NPD8976 Approved
0.6222 Remote Similarity NPD8977 Phase 3

Structure

External Identifiers

PubChem CID   10860134
ChEMBL   CHEMBL447447
ZINC  

Physicochemical Properties

Molecular Weight:  318.03
ALogP:  1.7973
MLogP:  2.89
XLogP:  4.249
# Rotatable Bonds:  7
Polar Surface Area:  40.46
# H-Bond Aceptor:  2
# H-Bond Donor:  2
# Rings:  0
# Heavy Atoms:  19

Download Data

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