SCS-C001167

laurendecumenyne B

Pathway: Polyketides Superclass: Linear polyketides Class: Open-chain polyketides

Chemical Structure

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Source Information

Laurencia decumbens (marine red alga)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Ceramiales Family Rhodomelaceae Genus Laurencia Species Laurencia decumbens

Beibu Gulf

DOI: 10.1021/np0701172 · Journal of Natural Products

Drug-likeness (Lipinski Ro5)

Molecular Weight

347.7 Da

Threshold ≤ 500

ALogP

3.66

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H20BrClO2

Molecular Weight:

347.6700 Da

SMILES:

C#C/C=C\C[C@@H]1O[C@@H]2C[C@H](Br)[C@H](CC)O[C@@H]2C[C@@H]1Cl

InChIKey:

                        NVMRARRBFWEZAC-OXXOWAFVSA-N
                        
                    

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

Calculated Properties

ALogP:

3.662 lipophilicity

TPSA:

18.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001167

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

Linear polyketides

NPClassifier Class:

Open-chain polyketides

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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