SCS-C001166

laurendecumenyne A

Pathway: 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

345.2 Da

Threshold ≤ 500

ALogP

2.91

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H21BrO4

Molecular Weight:

345.2300 Da

SMILES:

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

InChIKey:

                        LKCIGYCRLQLMBC-NNNWXBAASA-N
                        
                    

InChI:

InChI=1S/C15H21BrO4/c1-3-5-6-7-12-14-9-15(20-17)13(19-12)8-10(16)11(4-2)18-14/h1,5-6,10-15,17H,4,7-9H2,2H3/b6-5-/t10-,11+,12+,13+,14-,15+/m0/s1

Calculated Properties

ALogP:

2.913 lipophilicity

TPSA:

47.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

3 (0 aromatic)

Chiral Centers:

Fsp³:

0.7333 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001166

NPClassifier Pathway:

Polyketides

NPClassifier Superclass:

N/A

NPClassifier Class:

N/A

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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