SCS-C006923
(2R)-4,4-dimethyl-2-[(2Z)-2-methyl-6-oxohept-2-en-1-yl]cyclohexan-1-one
Pathway: Terpenoids
Superclass: Sesquiterpenoids
Chemical Structure
![Structure of (2R)-4,4-dimethyl-2-[(2Z)-2-methyl-6-oxohept-2-en-1-yl]cyclohexan-1-one](/scsmarinenp/static/images/structures/SCS-C006923.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
Sinularia tumulosa
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum tumulosum
South China Sea
DOI:
10.1016/j.phytochem.2024.114110
· Phytochemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
236.4 Da
Threshold ≤ 500
ALogP
3.70
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:
C15H24O2
Molecular Weight:
236.3550 Da
SMILES:
CC(=O)CC/C=C(/C)C[C@H]1CC(C)(C)CC1=O
InChIKey:
QUPFTDWCMKYGQM-GXJZLWQJSA-N
InChI:
InChI=1S/C15H24O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,13H,5,7-10H2,1-4H3/b11-6-/t13-/m0/s1
Calculated Properties
ALogP:
3.697 lipophilicity
TPSA:
34.14 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
2
Rotatable Bonds:
5
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.7333 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006923
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Sesquiterpenoids
NPClassifier Class:
N/A
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.