SCS-C003581
muricellasteroid E
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
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
Muricella flexuosa
(NA)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Anthogorgiidae
Genus
Muricella
Species
Muricella flexuosa
Sanya
DOI:
10.1515/znb-2011-0612
· Zeitschrift für Naturforschung B: Journal of Chemical Sciences
Drug-likeness (Lipinski Ro5)
Molecular Weight
564.8 Da
Threshold ≤ 500
ALogP
8.18
Threshold ≤ 5
H-Bond Donors
1
Threshold ≤ 5
H-Bond Acceptors
5
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H52O5
Molecular Weight:
564.8070 Da
SMILES:
CC(=O)O[C@H](CCC(C)C)[C@](C)(OCc1ccc(O)cc1)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C
InChIKey:
CUBBKDFGCLSIAB-CWJZREIESA-N
InChI:
InChI=1S/C36H52O5/c1-23(2)7-16-33(41-24(3)37)36(6,40-22-25-8-11-27(38)12-9-25)32-15-14-30-29-13-10-26-21-28(39)17-19-34(26,4)31(29)18-20-35(30,32)5/h8-9,11-12,21,23,29-33,38H,7,10,13-20,22H2,1-6H3/t29-,30-,31-,32-,33+,34-,35-,36+/m0/s1
Calculated Properties
ALogP:
8.184 lipophilicity
TPSA:
72.83 Ų polar surface area
H-Bond Donors:
1
H-Bond Acceptors:
5
Rotatable Bonds:
9
Ring Count:
5
(1 aromatic)
Chiral Centers:
8
Fsp³:
0.7222 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003581
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
No
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.