SCS-C003725
muricellasteroid C
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
606.8 Da
Threshold ≤ 500
ALogP
3.69
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C34H54O9
Molecular Weight:
606.7970 Da
SMILES:
CC(=O)O[C@H](CC[C@H](C)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
InChIKey:
PXKRFTADVDFUAR-DQOOJKMJSA-N
InChI:
InChI=1S/C34H54O9/c1-19(17-41-31-30(39)29(38)26(37)18-42-31)6-11-28(43-20(2)35)34(5,40)27-10-9-24-23-8-7-21-16-22(36)12-14-32(21,3)25(23)13-15-33(24,27)4/h16,19,23-31,37-40H,6-15,17-18H2,1-5H3/t19-,23-,24-,25-,26+,27-,28+,29+,30-,31+,32-,33-,34+/m0/s1
Calculated Properties
ALogP:
3.689 lipophilicity
TPSA:
142.75 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
9
Rotatable Bonds:
9
Ring Count:
5
(0 aromatic)
Chiral Centers:
13
Fsp³:
0.8824 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003725
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.