Natural Product: NPC477431

Natural Product ID:  NPC477431
Common Name:   Obtusallene Iv
IUPAC Name:   (1R,3R,5S,6E,9S,10S,12R)-9-bromo-3-(3-bromopropa-1,2-dienyl)-12-chloro-5-methyl-4,13-dioxabicyclo[8.2.1]tridec-6-ene
Synonyms:   Obtusallene IV
Molecular Formula:   C15H19Br2ClO2
Standard InCHIKey:  OHWBWBOWCXAQRI-DXYZULMISA-N
Standard InCHI:  InChI=1S/C15H19Br2ClO2/c1-10-4-2-6-12(17)14-9-13(18)15(20-14)8-11(19-10)5-3-7-16/h2,4-5,7,10-15H,6,8-9H2,1H3/b4-2+/t3?,10-,11-,12-,13+,14-,15+/m0/s1
Canonical SMILES:  BrC=C=C[C@@H]1O[C@@H](C)/C=C/C[C@@H]([C@H]2O[C@H](C1)[C@H](Cl)C2)Br
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 NPC477431 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
0.9104 High Similarity NPC477423
0.8028 Intermediate Similarity NPC325098
0.7887 Intermediate Similarity NPC316572
0.7838 Intermediate Similarity NPC52781
0.7778 Intermediate Similarity NPC323677
0.7778 Intermediate Similarity NPC477429
0.7654 Intermediate Similarity NPC477428
0.7467 Intermediate Similarity NPC477422
0.7432 Intermediate Similarity NPC473306
0.7368 Intermediate Similarity NPC477421
0.6944 Remote Similarity NPC471460
0.6812 Remote Similarity NPC26310
0.6582 Remote Similarity NPC77724
0.6528 Remote Similarity NPC477430
0.6486 Remote Similarity NPC271000
0.6364 Remote Similarity NPC473294
0.6364 Remote Similarity NPC471472
0.6269 Remote Similarity NPC475071
0.625 Remote Similarity NPC23418
0.619 Remote Similarity NPC473947
0.6164 Remote Similarity NPC474267
0.6136 Remote Similarity NPC48210
0.6136 Remote Similarity NPC469570
0.6081 Remote Similarity NPC252851
0.6081 Remote Similarity NPC158368
0.6081 Remote Similarity NPC226872
0.6081 Remote Similarity NPC154908
0.6 Remote Similarity NPC473453
0.5977 Remote Similarity NPC215175
0.5946 Remote Similarity NPC143810
0.5946 Remote Similarity NPC22897
0.5946 Remote Similarity NPC159650
0.5946 Remote Similarity NPC83838
0.5867 Remote Similarity NPC477424
0.5844 Remote Similarity NPC477456
0.5844 Remote Similarity NPC477457
0.5824 Remote Similarity NPC280810
0.5814 Remote Similarity NPC477088
0.5802 Remote Similarity NPC129630
0.575 Remote Similarity NPC218477
0.575 Remote Similarity NPC475760
0.5696 Remote Similarity NPC327815
0.5696 Remote Similarity NPC284447
0.5694 Remote Similarity NPC256209
0.5694 Remote Similarity NPC49059
0.5679 Remote Similarity NPC475004
0.5667 Remote Similarity NPC30915
0.5667 Remote Similarity NPC475732
0.5658 Remote Similarity NPC299730
0.5658 Remote Similarity NPC127824
0.5652 Remote Similarity NPC207815
0.5632 Remote Similarity NPC286816
0.5632 Remote Similarity NPC199134
0.5632 Remote Similarity NPC476603
0.5625 Remote Similarity NPC472266

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC477431 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   21673520
ChEMBL   CHEMBL1765726
ZINC  

Physicochemical Properties

Molecular Weight:  423.94
ALogP:  2.3627
MLogP:  2.56
XLogP:  6.116
# Rotatable Bonds:  5
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  20

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Biological Activities  
Similar NPs/Drugs