SCS-C004855
1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Class: Guaiane sesquiterpenoids
Chemical Structure
![Structure of 1,5-dimethyl-8-methylidene-6,7,8a,9-tetrahydroazuleno[6,5-b]furan-2-one](/scsmarinenp/static/images/structures/SCS-C004855.png)
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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 verrucosa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Plexauridae
Genus
Menella
Species
Menella verrucosa
South China Sea
DOI:
10.1002/hlca.200490263
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
228.3 Da
Threshold ≤ 500
ALogP
3.43
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:
C15H16O2
Molecular Weight:
228.2910 Da
SMILES:
C=C1CCC2=C(C)C=C3OC(=O)C(C)=C3CC12
InChIKey:
JNSZSIQUUGIMEO-UHFFFAOYSA-N
InChI:
InChI=1S/C15H16O2/c1-8-4-5-11-9(2)6-14-13(7-12(8)11)10(3)15(16)17-14/h6,12H,1,4-5,7H2,2-3H3
Calculated Properties
ALogP:
3.430 lipophilicity
TPSA:
26.30 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
0
Ring Count:
3
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.4000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004855
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
Guaiane sesquiterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.