SCS-C001085

cladosporacid C

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: Branched fatty acids | Hydroxy 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

230.3 Da

Threshold ≤ 500

ALogP

1.57

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H22O4

Molecular Weight:

230.3000 Da

SMILES:

CC(O)CCCCCC(/C=C/C(=O)O)CO

InChIKey:

                        KBWXASVSLITUCI-BQYQJAHWSA-N
                        
                    

InChI:

InChI=1S/C12H22O4/c1-10(14)5-3-2-4-6-11(9-13)7-8-12(15)16/h7-8,10-11,13-14H,2-6,9H2,1H3,(H,15,16)/b8-7+

Calculated Properties

ALogP:

1.567 lipophilicity

TPSA:

77.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7500 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001085

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

Branched fatty acids Hydroxy fatty acids

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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