SCS-C003369
sinularianin E
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Farnesane 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
Sinularia sp.
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sinulariidae
Genus
Sinularia
Species
NA
Dongluo Island
DOI:
10.3390/md11124741
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
280.4 Da
Threshold ≤ 500
ALogP
2.73
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C16H24O4
Molecular Weight:
280.3640 Da
SMILES:
C=C/C(C)=C\CC/C(C)=C\C(=O)CC(C)(O)C(=O)OC
InChIKey:
QCCQDYUCLQCDPW-KDVDBFTISA-N
InChI:
InChI=1S/C16H24O4/c1-6-12(2)8-7-9-13(3)10-14(17)11-16(4,19)15(18)20-5/h6,8,10,19H,1,7,9,11H2,2-5H3/b12-8-,13-10-
Calculated Properties
ALogP:
2.728 lipophilicity
TPSA:
63.60 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
4
Rotatable Bonds:
8
Ring Count:
0
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003369
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Farnesane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.