SCS-C001083
cladosporacid A
Pathway: Fatty acids
Superclass: Fatty Acids and Conjugates
Class: Hydroxy fatty acids
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.
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
1.71
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C12H22O4
Molecular Weight:
230.3000 Da
SMILES:
CC(O)CCCCCC(O)C/C=C/C(=O)O
InChIKey:
BAFMYYVGHUWMQJ-WEVVVXLNSA-N
InChI:
InChI=1S/C12H22O4/c1-10(13)6-3-2-4-7-11(14)8-5-9-12(15)16/h5,9-11,13-14H,2-4,6-8H2,1H3,(H,15,16)/b9-5+
Calculated Properties
ALogP:
1.710 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
3
Rotatable Bonds:
9
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.7500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001083
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty Acids and Conjugates
NPClassifier Class:
Hydroxy fatty acids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.