SCS-C007072
(1R,2E,4Z,7E,11E)-cembratetraene-13-one
Pathway: Terpenoids
Superclass: Diterpenoids
Class: Cembrane diterpenoids
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
Sclerophytum crassum
(soft coral)
Original source name: Sinularia crassa
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Sarcophytidae
Genus
Sclerophytum
Species
Sclerophytum crassum
South China Sea
· -15m
DOI:
10.1016/j.bioorg.2020.104281
· Bioorganic Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
286.5 Da
Threshold ≤ 500
ALogP
5.80
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
1
Threshold ≤ 10
1 violation (ALogP) — borderline drug-like
Chemical Properties
Molecular Formula:
C20H30O
Molecular Weight:
286.4590 Da
SMILES:
CC1=C/C/C=C(\C)CC/C=C(\C)C(=O)CC(C(C)C)\C=C\1
InChIKey:
KZOLLFXFYAUFIV-MLALXODBSA-N
InChI:
InChI=1S/C20H30O/c1-15(2)19-13-12-17(4)9-6-8-16(3)10-7-11-18(5)20(21)14-19/h8-9,11-13,15,19H,6-7,10,14H2,1-5H3/b13-12+,16-8+,17-9-,18-11+
Calculated Properties
ALogP:
5.797 lipophilicity
TPSA:
17.07 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
1
Rotatable Bonds:
1
Ring Count:
1
(0 aromatic)
Chiral Centers:
1
Fsp³:
0.5500 fraction sp³ carbon
Database Information
Compound ID:
SCS-C007072
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Diterpenoids
NPClassifier Class:
Cembrane diterpenoids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.