SCS-C005249
9,11,15-triacetoxy PGF2α methyl ester
Pathway: Fatty acids
Superclass: Eicosanoids
Class: Prostaglandins
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
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
494.6 Da
Threshold ≤ 500
ALogP
4.84
Threshold ≤ 5
H-Bond Donors
0
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C27H42O8
Molecular Weight:
494.6250 Da
SMILES:
CCCCC[C@@H](/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)OC)[C@@H](OC(C)=O)C[C@H]1OC(C)=O)OC(C)=O
InChIKey:
DCSOEONNRATWQI-ZBZBGOPWSA-N
InChI:
InChI=1S/C27H42O8/c1-6-7-10-13-22(33-19(2)28)16-17-24-23(14-11-8-9-12-15-27(31)32-5)25(34-20(3)29)18-26(24)35-21(4)30/h8,11,16-17,22-26H,6-7,9-10,12-15,18H2,1-5H3/b11-8-,17-16+/t22-,23+,24+,25-,26+/m0/s1
Calculated Properties
ALogP:
4.844 lipophilicity
TPSA:
105.20 Ų polar surface area
H-Bond Donors:
0
H-Bond Acceptors:
8
Rotatable Bonds:
15
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
0.7037 fraction sp³ carbon
Database Information
Compound ID:
SCS-C005249
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.