SCS-C005713
sandensone A
Pathway: Terpenoids
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
Sinularia sandensis
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
Sinularia sandensis
Xiaoliuqiu Island
DOI:
10.1016/j.bmcl.2015.04.022
· Bioorganic & Medicinal Chemistry Letters
Drug-likeness (Lipinski Ro5)
Molecular Weight
232.3 Da
Threshold ≤ 500
ALogP
2.96
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:
C15H20O2
Molecular Weight:
232.3230 Da
SMILES:
C=C/C(C)=C/C/C=C(\C)[C@H]1C(=O)C=C(C)[C@@H]1O
InChIKey:
ZAYDNYGIHXQFGX-NVQOVWAOSA-N
InChI:
InChI=1S/C15H20O2/c1-5-10(2)7-6-8-11(3)14-13(16)9-12(4)15(14)17/h5,7-9,14-15,17H,1,6H2,2-4H3/b10-7+,11-8+/t14-,15-/m0/s1
Calculated Properties
ALogP:
2.961 lipophilicity
TPSA:
37.30 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
4
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005713
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.