SCS-C006930
5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid
Pathway: Terpenoids
Chemical Structure
![Structure of 5-[(1E,5E)-2,6-dimethylocta-1,5,7-trienyl]furan-3-carboxylic acid](/scsmarinenp/static/images/structures/SCS-C006930.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
246.3 Da
Threshold ≤ 500
ALogP
4.29
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
2
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C15H18O3
Molecular Weight:
246.3060 Da
SMILES:
C=C/C(C)=C/CC/C(C)=C/c1cc(C(=O)O)co1
InChIKey:
CWSVEYKHSSZGRW-DECBNBDHSA-N
InChI:
InChI=1S/C15H18O3/c1-4-11(2)6-5-7-12(3)8-14-9-13(10-18-14)15(16)17/h4,6,8-10H,1,5,7H2,2-3H3,(H,16,17)/b11-6+,12-8+
Calculated Properties
ALogP:
4.294 lipophilicity
TPSA:
50.44 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
2
Rotatable Bonds:
6
Ring Count:
1
(1 aromatic)
Chiral Centers:
0
Fsp³:
0.2667 fraction sp³ carbon
Database Information
Compound ID:
SCS-C006930
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
N/A
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.