SCS-C005489
menecubebane B
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane 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
Menella sp.
(Gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
NA
Leizhou Peninsula
Drug-likeness (Lipinski Ro5)
Molecular Weight
268.4 Da
Threshold ≤ 500
ALogP
1.18
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
4
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H24O4
Molecular Weight:
268.3530 Da
SMILES:
CC(C)[C@@H]1CC[C@@](C)(O)C2=C1C(=O)[C@](C)(O)C[C@@H]2O
InChIKey:
QLWMWNVUBQVSLJ-NBLIUIFLSA-N
InChI:
InChI=1S/C15H24O4/c1-8(2)9-5-6-14(3,18)12-10(16)7-15(4,19)13(17)11(9)12/h8-10,16,18-19H,5-7H2,1-4H3/t9-,10-,14+,15+/m0/s1
Calculated Properties
ALogP:
1.185 lipophilicity
TPSA:
77.76 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
4
Rotatable Bonds:
1
Ring Count:
2
(0 aromatic)
Chiral Centers:
4
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005489
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Cadinane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.