SCS-C004339
menecubebane A
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Cadinane sesquiterpenoids
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Menella kanisa
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
Menella kanisa
Weizhou Island
DOI:
10.1080/14786419.2014.918122
· Natural Product Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
262.4 Da
Threshold ≤ 500
ALogP
4.12
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C17H26O2
Molecular Weight:
262.3930 Da
SMILES:
C=C(C)[C@H]1CCC(=C)[C@@H]2C[C@H](OC(C)=O)[C@H](C)C[C@@H]12
InChIKey:
FZKCOFKNKMUMIP-ZUOZUFPHSA-N
InChI:
InChI=1S/C17H26O2/c1-10(2)14-7-6-11(3)15-9-17(19-13(5)18)12(4)8-16(14)15/h12,14-17H,1,3,6-9H2,2,4-5H3/t12-,14-,15+,16+,17+/m1/s1
Calculated Properties
ALogP:
4.123 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
2
Ring Count:
2
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7059 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004339
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.