SCS-C005730
chabranol
Pathway: Terpenoids
Superclass: Monoterpenoids
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
Litophyton chabrolii
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Nephtheidae
Genus
Litophyton
Species
Litophyton chabrolii
Xiaoliuqiu Island
DOI:
10.1021/ol901864d
· Organic Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
240.3 Da
Threshold ≤ 500
ALogP
2.31
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
3
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C14H24O3
Molecular Weight:
240.3430 Da
SMILES:
CC(C)C(=O)CC[C@@]1(C)O[C@]2(C)CC[C@H]1[C@H]2O
InChIKey:
PSWMHTFYMCTPET-IGHBBLSQSA-N
InChI:
InChI=1S/C14H24O3/c1-9(2)11(15)6-8-13(3)10-5-7-14(4,17-13)12(10)16/h9-10,12,16H,5-8H2,1-4H3/t10-,12+,13+,14+/m0/s1
Calculated Properties
ALogP:
2.310 lipophilicity
TPSA:
46.53 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
3
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.9286 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005730
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Monoterpenoids
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.