SCS-C001080

cladosporester A

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

244.3 Da

Threshold ≤ 500

ALogP

1.80

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C13H24O4

Molecular Weight:

244.3300 Da

SMILES:

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

InChIKey:

                        YMVOPCVZPBIGSM-UXBLZVDNSA-N
                        
                    

InChI:

InChI=1S/C13H24O4/c1-11(14)7-4-3-5-8-12(15)9-6-10-13(16)17-2/h6,10-12,14-15H,3-5,7-9H2,1-2H3/b10-6+

Calculated Properties

ALogP:

1.798 lipophilicity

TPSA:

66.76 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

0 (0 aromatic)

Chiral Centers:

Fsp³:

0.7692 fraction sp³ carbon

Database Information

Compound ID:

SCS-C001080

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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