Natural Product: NPC473306

Natural Product ID:  NPC473306
Common Name:   Laurendecumenyne B
IUPAC Name:   (2S,3S,4aR,6S,7S,8aR)-3-bromo-7-chloro-2-ethyl-6-[(Z)-pent-2-en-4-ynyl]-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyran
Synonyms:   laurendecumenyne B
Molecular Formula:   C15H20BrClO2
Standard InCHIKey:  NVMRARRBFWEZAC-OXXOWAFVSA-N
Standard InCHI:  InChI=1S/C15H20BrClO2/c1-3-5-6-7-13-11(17)9-15-14(19-13)8-10(16)12(4-2)18-15/h1,5-6,10-15H,4,7-9H2,2H3/b6-5-/t10-,11-,12-,13-,14+,15+/m0/s1
Canonical SMILES:  C#C/C=CC[C@@H]1O[C@@H]2C[C@H](Br)[C@@H](O[C@@H]2C[C@@H]1Cl)CC
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
NPO8764 Laurencia decumbens Species Rhodomelaceae Eukaryota PMID[17711344]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT81 Cell Line A549 Homo sapiens IC50 > 10 ug/ml 24601675

  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 NPC473306 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
0.8657 High Similarity NPC271000
0.8243 Intermediate Similarity NPC52781
0.7945 Intermediate Similarity NPC477423
0.7467 Intermediate Similarity NPC473453
0.7432 Intermediate Similarity NPC477431
0.7183 Intermediate Similarity NPC477430
0.6962 Remote Similarity NPC477422
0.6875 Remote Similarity NPC477421
0.6795 Remote Similarity NPC325098
0.6667 Remote Similarity NPC316572
0.6591 Remote Similarity NPC477428
0.6582 Remote Similarity NPC477429
0.6582 Remote Similarity NPC323677
0.6528 Remote Similarity NPC26310
0.6486 Remote Similarity NPC477424
0.5977 Remote Similarity NPC473947
0.5955 Remote Similarity NPC215175
0.5952 Remote Similarity NPC77724
0.587 Remote Similarity NPC247826
0.5824 Remote Similarity NPC282598
0.5806 Remote Similarity NPC477388
0.5806 Remote Similarity NPC477386
0.5647 Remote Similarity NPC55652
0.5625 Remote Similarity NPC471460
0.5618 Remote Similarity NPC31330

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC473306 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   23643841
ChEMBL   CHEMBL399126
ZINC  

Physicochemical Properties

Molecular Weight:  346.03
ALogP:  1.6981
MLogP:  2.67
XLogP:  3.91
# Rotatable Bonds:  6
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  2
# Heavy Atoms:  19

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Similar NPs/Drugs