SCS-C006322
3-(3'-hydroxybutyl)-2,4,4-trimethylcyclohexa-2,5-dienone
Pathway: Terpenoids
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
Avicennia marina
(mangrove fruit)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Lamiales
Family
Acanthaceae
Genus
Avicennia
Species
Avicennia marina
South China Sea
DOI:
10.1007/s13659-018-0167-9
· Natural Products and Bioprospecting
Drug-likeness (Lipinski Ro5)
Molecular Weight
208.3 Da
Threshold ≤ 500
ALogP
2.63
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C13H20O2
Molecular Weight:
208.3010 Da
SMILES:
CC1=C(CCC(C)O)C(C)(C)C=CC1=O
InChIKey:
WKDKSUSJIUSQHE-UHFFFAOYSA-N
InChI:
InChI=1S/C13H20O2/c1-9(14)5-6-11-10(2)12(15)7-8-13(11,3)4/h7-9,14H,5-6H2,1-4H3
Calculated Properties
ALogP:
2.629 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
3
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.6154 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006322
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.