SCS-C002360
new cadinane-type sesquiterpenoid
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Germacrane 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
Ximao Island
· -20m
Master's thesis, 2025.
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.4 Da
Threshold ≤ 500
ALogP
2.98
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O2
Molecular Weight:
236.3550 Da
SMILES:
C=C1CCC(O)C(=C)CCC(C(C)C)=CC1O
InChIKey:
IOCHGQJNOCFXMV-UHFFFAOYSA-N
InChI:
InChI=1S/C15H24O2/c1-10(2)13-7-5-11(3)14(16)8-6-12(4)15(17)9-13/h9-10,14-17H,3-8H2,1-2H3
Calculated Properties
ALogP:
2.977 lipophilicity
TPSA:
40.46 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
2
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
2
Fsp³:
0.6000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C002360
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Germacrane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.