SCS-C005708

hydroxyoctadienone

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

Chemical Structure

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

Gracilariopsis lemaneiformis (NA)

Kingdom NA Phylum Rhodophyta Class Florideophyceae Order Gracilariales Family Gracilariaceae Genus Gracilariopsis Species Gracilariopsis lemaneiformis

Nan Island

DOI: 10.1016/j.bse.2011.05.015 · Biochemical Systematics and Ecology

Drug-likeness (Lipinski Ro5)

Molecular Weight

140.2 Da

Threshold ≤ 500

ALogP

1.07

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C8H12O2

Molecular Weight:

140.1820 Da

SMILES:

CCC(=O)/C=C/C=C/CO

InChIKey:

                        JOHICWZLKQDNFB-GGWOSOGESA-N
                        
                    

InChI:

InChI=1S/C8H12O2/c1-2-8(10)6-4-3-5-7-9/h3-6,9H,2,7H2,1H3/b5-3+,6-4+

Calculated Properties

ALogP:

1.070 lipophilicity

TPSA:

37.30 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.3750 fraction sp³ carbon

Database Information

Compound ID:

SCS-C005708

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: CMNPD21108

Biological Activity Data

No bioactivity data available for this compound.

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