SCS-C002765

(3E,8E,6S)-undeca-3,8,10-trien-1,6-diol

Pathway: Fatty acids Superclass: Fatty acyls Class: Fatty alcohols

Chemical Structure

Structure of (3E,8E,6S)-undeca-3,8,10-trien-1,6-diol

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Source Information

Cladosporium sp. (gorgonian-derived fungus)

Kingdom Fungi Phylum Ascomycota Class Dothideomycetes Order Cladosporiales Family Cladosporiaceae Genus Cladosporium Species NA

Wenchang

DOI: 10.3389/fchem.2018.00344 · Frontiers in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

182.3 Da

Threshold ≤ 500

ALogP

1.81

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C11H18O2

Molecular Weight:

182.2630 Da

SMILES:

C=C/C=C/C[C@@H](O)C/C=C/CCO

InChIKey:

                        QALVOPBPSAOURX-RHHOKCBPSA-N
                        
                    

InChI:

InChI=1S/C11H18O2/c1-2-3-5-8-11(13)9-6-4-7-10-12/h2-6,11-13H,1,7-10H2/b5-3+,6-4+/t11-/m1/s1

Calculated Properties

ALogP:

1.808 lipophilicity

TPSA:

40.46 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.4545 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002765

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty acyls

NPClassifier Class:

Fatty alcohols

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas CMNPD: CMNPD30865

Biological Activity Data

No bioactivity data available for this compound.

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