SCS-C001164

laurendecumallene 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

426.1 Da

Threshold ≤ 500

ALogP

2.65

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C15H22Br2O4

Molecular Weight:

426.1400 Da

SMILES:

CC[C@H]1O[C@@H]2C[C@@H](C=C=CBr)O[C@@H]2C[C@@H](O)[C@H](O)C[C@@H]1Br

InChIKey:

                        BYNNASQGMHJTHX-JFPGLQQHSA-N
                        
                    

InChI:

InChI=1S/C15H22Br2O4/c1-2-13-10(17)7-11(18)12(19)8-15-14(21-13)6-9(20-15)4-3-5-16/h4-5,9-15,18-19H,2,6-8H2,1H3/t3?,9-,10+,11-,12-,13-,14-,15-/m1/s1

Calculated Properties

ALogP:

2.651 lipophilicity

TPSA:

58.92 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

2 (0 aromatic)

Chiral Centers:

Fsp³:

0.8000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001164

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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