SCS-C003671
muricellasteroid A
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Glycoside
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
690.9 Da
Threshold ≤ 500
ALogP
4.83
Threshold ≤ 5
H-Bond Donors
2
Threshold ≤ 5
H-Bond Acceptors
11
Threshold ≤ 10
2 violations (MW, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C38H58O11
Molecular Weight:
690.8710 Da
SMILES:
CC(=O)O[C@H]1[C@H](O)[C@H](OC[C@@H](C)CC[C@@H](OC(C)=O)[C@](C)(O)[C@H]2CC[C@H]3[C@@H]4CCC5=CC(=O)CC[C@]5(C)[C@H]4CC[C@]23C)OC[C@H]1OC(C)=O
InChIKey:
YBSOZBAOISFOEQ-SASLEBNYSA-N
InChI:
InChI=1S/C38H58O11/c1-21(19-45-35-33(43)34(49-24(4)41)30(20-46-35)47-22(2)39)8-13-32(48-23(3)40)38(7,44)31-12-11-28-27-10-9-25-18-26(42)14-16-36(25,5)29(27)15-17-37(28,31)6/h18,21,27-35,43-44H,8-17,19-20H2,1-7H3/t21-,27-,28-,29-,30+,31-,32+,33-,34+,35+,36-,37-,38+/m0/s1
Calculated Properties
ALogP:
4.831 lipophilicity
TPSA:
154.89 Ų polar surface area
H-Bond Donors:
2
H-Bond Acceptors:
11
Rotatable Bonds:
11
Ring Count:
5
(0 aromatic)
Chiral Centers:
13
Fsp³:
0.8421 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003671
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Steroids
NPClassifier Class:
Cholestane steroids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.