SCS-C001082

cladosporester C

Pathway: Fatty acids

Chemical Structure

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Source Information

Cladosporium cladosporioides (deep-sea fungus)

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

Shankou

DOI: 10.1002/mrc.4659 · Magnetic Resonance in Chemistry

Drug-likeness (Lipinski Ro5)

Molecular Weight

288.3 Da

Threshold ≤ 500

ALogP

0.95

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C14H24O6

Molecular Weight:

288.3400 Da

SMILES:

COC(=O)CCCCCC/C=C/C(=O)OCC(O)CO

InChIKey:

                        WABSIBOPGQPWRD-VQHVLOKHSA-N
                        
                    

InChI:

InChI=1S/C14H24O6/c1-19-13(17)8-6-4-2-3-5-7-9-14(18)20-11-12(16)10-15/h7,9,12,15-16H,2-6,8,10-11H2,1H3/b9-7+

Calculated Properties

ALogP:

0.953 lipophilicity

TPSA:

93.06 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7143 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001082

NPClassifier Pathway:

Fatty acids

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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