Natural Product: NPC477430

Natural Product ID:  NPC477430
Common Name:   (3Z,9Z)-13-bromo-7,12-dichloropentadeca-3,9-dien-1-yn-6-ol
IUPAC Name:   (3Z,9Z)-13-bromo-7,12-dichloropentadeca-3,9-dien-1-yn-6-ol
Synonyms:   Threo-Z-Adrienyne
Molecular Formula:   C15H21BrCl2O
Standard InCHIKey:  GGOGTQISOAHDFM-ISTTXYCBSA-N
Standard InCHI:  InChI=1S/C15H21BrCl2O/c1-3-5-6-11-15(19)14(18)10-8-7-9-13(17)12(16)4-2/h1,5-8,12-15,19H,4,9-11H2,2H3/b6-5-,8-7-
Canonical SMILES:  C#C/C=CCC(C(C/C=CCC(C(CC)Br)Cl)Cl)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
NPO30005 Laurencia marilzae Species Rhodomelaceae Eukaryota Paraíso Floral, Tenerife, Canary Islands PMID[21338119]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT179 Cell Line A2780 Homo sapiens GI50 > 10 ug/ml 21338119
NPT1723 Cell Line HBL-100 Homo sapiens GI50 > 10 ug/ml 21338119
NPT165 Cell Line HeLa Homo sapiens GI50 > 10 ug/ml 21338119
NPT1577 Cell Line SW1573 Homo sapiens GI50 > 10 ug/ml 21338119
NPT396 Cell Line T47D Homo sapiens GI50 > 10 ug/ml 21338119
NPT1183 Cell Line WiDr Homo sapiens GI50 > 10 ug/ml 21338119

  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 NPC477430 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
0.7183 Intermediate Similarity NPC473306
0.7143 Intermediate Similarity NPC316572
0.7042 Intermediate Similarity NPC477423
0.7031 Intermediate Similarity NPC26310
0.6892 Remote Similarity NPC52781
0.6721 Remote Similarity NPC473768
0.6716 Remote Similarity NPC477424
0.6533 Remote Similarity NPC477422
0.6528 Remote Similarity NPC477431
0.6452 Remote Similarity NPC475071
0.629 Remote Similarity NPC302310
0.623 Remote Similarity NPC157096
0.6167 Remote Similarity NPC108195
0.6133 Remote Similarity NPC477429
0.6133 Remote Similarity NPC323677
0.6094 Remote Similarity NPC71053
0.6094 Remote Similarity NPC151782
0.6094 Remote Similarity NPC59408
0.6066 Remote Similarity NPC276825
0.6034 Remote Similarity NPC329762
0.6034 Remote Similarity NPC27444
0.6034 Remote Similarity NPC103236
0.6032 Remote Similarity NPC153538
0.6032 Remote Similarity NPC475153
0.5972 Remote Similarity NPC271000
0.5968 Remote Similarity NPC19834
0.5968 Remote Similarity NPC55063
0.5965 Remote Similarity NPC34873
0.5965 Remote Similarity NPC40434
0.5938 Remote Similarity NPC474642
0.5938 Remote Similarity NPC291437
0.5938 Remote Similarity NPC328784
0.5938 Remote Similarity NPC249670
0.5938 Remote Similarity NPC473913
0.5938 Remote Similarity NPC72699
0.5909 Remote Similarity NPC187361
0.5909 Remote Similarity NPC26102
0.5909 Remote Similarity NPC477724
0.5904 Remote Similarity NPC215175
0.5902 Remote Similarity NPC101616
0.5846 Remote Similarity NPC29234
0.5846 Remote Similarity NPC93639
0.5833 Remote Similarity NPC304151
0.5833 Remote Similarity NPC149668
0.5823 Remote Similarity NPC477421
0.5821 Remote Similarity NPC473532
0.5821 Remote Similarity NPC110732
0.5821 Remote Similarity NPC256209
0.5821 Remote Similarity NPC49059
0.5781 Remote Similarity NPC31194
0.5781 Remote Similarity NPC125122
0.5781 Remote Similarity NPC471280
0.5781 Remote Similarity NPC248884
0.5781 Remote Similarity NPC85079
0.5781 Remote Similarity NPC471275
0.5781 Remote Similarity NPC471276
0.5758 Remote Similarity NPC35756
0.5738 Remote Similarity NPC252978
0.5735 Remote Similarity NPC477726
0.5735 Remote Similarity NPC473910
0.5735 Remote Similarity NPC473735
0.5735 Remote Similarity NPC473721
0.5735 Remote Similarity NPC477725
0.5735 Remote Similarity NPC473896
0.5735 Remote Similarity NPC473725
0.5735 Remote Similarity NPC475353
0.5732 Remote Similarity NPC31330
0.5714 Remote Similarity NPC35141
0.5714 Remote Similarity NPC124183
0.5714 Remote Similarity NPC473453
0.5696 Remote Similarity NPC77724
0.5692 Remote Similarity NPC471281
0.5692 Remote Similarity NPC199286
0.5692 Remote Similarity NPC477727
0.5672 Remote Similarity NPC284224
0.5667 Remote Similarity NPC469969
0.5652 Remote Similarity NPC161838
0.5652 Remote Similarity NPC477790
0.5652 Remote Similarity NPC475384
0.5652 Remote Similarity NPC470966
0.5652 Remote Similarity NPC470968
0.5652 Remote Similarity NPC470967
0.5652 Remote Similarity NPC477661
0.5652 Remote Similarity NPC470969
0.5652 Remote Similarity NPC473847
0.5652 Remote Similarity NPC471960
0.5606 Remote Similarity NPC89824
0.5606 Remote Similarity NPC477723
0.5606 Remote Similarity NPC76198
0.5606 Remote Similarity NPC471959
0.5606 Remote Similarity NPC55383
0.5606 Remote Similarity NPC256656
0.5606 Remote Similarity NPC475477
0.5606 Remote Similarity NPC224148
0.5606 Remote Similarity NPC170776
0.5606 Remote Similarity NPC329608
0.5606 Remote Similarity NPC9273
0.5606 Remote Similarity NPC197272
0.5606 Remote Similarity NPC178586
0.5606 Remote Similarity NPC294278
0.5606 Remote Similarity NPC165447

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477430 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
NPD

Structure

External Identifiers

PubChem CID   54584270
ChEMBL   CHEMBL1765725
ZINC  

Physicochemical Properties

Molecular Weight:  366.02
ALogP:  3.9461
MLogP:  2.67
XLogP:  4.729
# Rotatable Bonds:  14
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  19

Download Data

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