SCS-C003890
(3E,7E)-4,8-dimethyl-undecane-3,7-diene-1,11-diol
Pathway: Fatty acids | Terpenoids
Superclass: Fatty acyls
Class: Fatty alcohols
Chemical Structure
Loading 3D structure...
3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Aspergillus terreus
(mangrove endophytic fungus)
Kingdom
Fungi
Phylum
Ascomycota
Class
Eurotiomycetes
Order
Eurotiales
Family
Aspergillaceae
Genus
Aspergillus
Species
Aspergillus terreus
Xisha Islands
DOI:
10.1016/j.bioorg.2018.06.029
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
212.3 Da
Threshold ≤ 500
ALogP
2.81
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:
C13H24O2
Molecular Weight:
212.3330 Da
SMILES:
C/C(=C\CCO)CC/C=C(\C)CCCO
InChIKey:
QKIBQVIRMUQLMR-IWFZMGPQSA-N
InChI:
InChI=1S/C13H24O2/c1-12(8-4-10-14)6-3-7-13(2)9-5-11-15/h6,9,14-15H,3-5,7-8,10-11H2,1-2H3/b12-6+,13-9+
Calculated Properties
ALogP:
2.814 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
0
Fsp³:
0.6923 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003890
NPClassifier Pathway:
Fatty acids
Terpenoids
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.