SCS-C005252
sarcoehrendin J
Pathway: Fatty acids
Superclass: Eicosanoids
Class: Prostaglandins
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
Sarcophyton ehrenbergi
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton ehrenbergi
Shenzhen
DOI:
10.1021/np500394d
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
452.6 Da
Threshold ≤ 500
ALogP
4.27
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C25H40O7
Molecular Weight:
452.5880 Da
SMILES:
CCCCC[C@@H](/C=C/[C@@H]1C(/C=C\CCCCC(=O)OC)[C@@H](O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey:
YFKVHMFAMUUTDI-AAUUGVFISA-N
InChI:
InChI=1S/C25H40O7/c1-5-6-9-12-20(31-18(2)26)15-16-22-21(23(28)17-24(22)32-19(3)27)13-10-7-8-11-14-25(29)30-4/h10,13,15-16,20-24,28H,5-9,11-12,14,17H2,1-4H3/b13-10-,16-15+/t20-,21?,22+,23-,24+/m0/s1
Calculated Properties
ALogP:
4.273 lipophilicity
TPSA:
99.13 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
7
Rotatable Bonds:
14
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7200 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005252
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Eicosanoids
NPClassifier Class:
Prostaglandins
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.