SCS-C003113
sinularone J
Pathway: Fatty acids
Glycoside
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 sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Hainan Island
DOI:
10.3390/md20030186
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
368.5 Da
Threshold ≤ 500
ALogP
4.81
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C21H36O5
Molecular Weight:
368.5140 Da
SMILES:
CCOC(=O)CCCCCCCCCCCC[C@]1(O)OC(=O)C(C)=C1C
InChIKey:
HJGBSGSUXROYBD-NRFANRHFSA-N
InChI:
InChI=1S/C21H36O5/c1-4-25-19(22)15-13-11-9-7-5-6-8-10-12-14-16-21(24)18(3)17(2)20(23)26-21/h24H,4-16H2,1-3H3/t21-/m0/s1
Calculated Properties
ALogP:
4.812 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
14
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.8095 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003113
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
N/A
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.