SCS-C003977
(2E,4E,6S)-6-hydroxydeca-2,4-dienoic acid
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
Xylaria sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Sordariomycetes
Order
Xylariales
Family
Xylariaceae
Genus
Xylaria
Species
NA
Xisha Islands
DOI:
10.1007/s10600-017-1958-7
· Chemistry of Natural Compounds
Drug-likeness (Lipinski Ro5)
Molecular Weight
184.2 Da
Threshold ≤ 500
ALogP
1.73
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C10H16O3
Molecular Weight:
184.2350 Da
SMILES:
CCCC[C@H](O)/C=C/C=C/C(=O)O
InChIKey:
LQLIXKNTFAWRFM-KHLWMFKJSA-N
InChI:
InChI=1S/C10H16O3/c1-2-3-6-9(11)7-4-5-8-10(12)13/h4-5,7-9,11H,2-3,6H2,1H3,(H,12,13)/b7-4+,8-5+/t9-/m0/s1
Calculated Properties
ALogP:
1.734 lipophilicity
TPSA:
57.53 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003977
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.