SCS-C005421
(E)-2-methyl-6-(4-methylphenyl)hept-3-ene-2,6-diol
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Bisabolane sesquiterpenoids
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
Laurencia tristicha
(NA)
Kingdom
NA
Phylum
Rhodophyta
Class
Florideophyceae
Order
Ceramiales
Family
Rhodomelaceae
Genus
Laurencia
Species
Laurencia tristicha
Yaozhou Island
DOI:
10.1021/np050096g
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
234.3 Da
Threshold ≤ 500
ALogP
2.92
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:
C15H22O2
Molecular Weight:
234.3390 Da
SMILES:
Cc1ccc(C(C)(O)C/C=C/C(C)(C)O)cc1
InChIKey:
SPZUMECVMNZCHK-BJMVGYQFSA-N
InChI:
InChI=1S/C15H22O2/c1-12-6-8-13(9-7-12)15(4,17)11-5-10-14(2,3)16/h5-10,16-17H,11H2,1-4H3/b10-5+
Calculated Properties
ALogP:
2.920 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1
(1 aromatic)
Chiral Centers:
1
Fsp³:
0.4667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005421
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Bisabolane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.