SCS-C002764
(2S,3S,4E)-hepta-4,6-diene-2,3-diol
Pathway: Fatty acids
Superclass: Fatty acyls
Class: Fatty alcohols
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 sp.
(gorgonian-derived fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Dothideomycetes
Order
Cladosporiales
Family
Cladosporiaceae
Genus
Cladosporium
Species
NA
Wenchang
DOI:
10.3389/fchem.2018.00344
· Frontiers in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
128.2 Da
Threshold ≤ 500
ALogP
0.47
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:
C7H12O2
Molecular Weight:
128.1710 Da
SMILES:
C=C/C=C/[C@@H](O)[C@@H](C)O
InChIKey:
GNWBKRGDJREVRW-XIMOZBJHSA-N
InChI:
InChI=1S/C7H12O2/c1-3-4-5-7(9)6(2)8/h3-9H,1H2,2H3/b5-4+/t6-,7-/m1/s1
Calculated Properties
ALogP:
0.470 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
0
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.4286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002764
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Fatty acyls
NPClassifier Class:
Fatty alcohols
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.