SCS-C001086

cladosporacid D

Pathway: Fatty acids Superclass: Fatty Acids and Conjugates Class: 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

244.3 Da

Threshold ≤ 500

ALogP

0.46

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C12H20O5

Molecular Weight:

244.2800 Da

SMILES:

CC(O)CC(O)C/C=C/C(O)C/C=C/C(=O)O

InChIKey:

                        GYCNQRMRQBSBDH-JKEDICHKSA-N
                        
                    

InChI:

InChI=1S/C12H20O5/c1-9(13)8-11(15)6-2-4-10(14)5-3-7-12(16)17/h2-4,7,9-11,13-15H,5-6,8H2,1H3,(H,16,17)/b4-2+,7-3+

Calculated Properties

ALogP:

0.456 lipophilicity

TPSA:

97.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.5833 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001086

NPClassifier Pathway:

Fatty acids

NPClassifier Superclass:

Fatty Acids and Conjugates

NPClassifier Class:

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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