SCS-C003665
muricellasteroid D
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
564.8 Da
Threshold ≤ 500
ALogP
3.12
Threshold ≤ 5
H-Bond Donors
5
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C32H52O8
Molecular Weight:
564.7600 Da
SMILES:
C[C@@H](CC[C@@H](O)[C@](C)(O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C)CO[C@@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
InChIKey:
REJANJUFGSPZDW-ZTWYFUSESA-N
InChI:
InChI=1S/C32H52O8/c1-18(16-39-29-28(37)27(36)24(34)17-40-29)5-10-26(35)32(4,38)25-9-8-22-21-7-6-19-15-20(33)11-13-30(19,2)23(21)12-14-31(22,25)3/h15,18,21-29,34-38H,5-14,16-17H2,1-4H3/t18-,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32+/m0/s1
Calculated Properties
ALogP:
3.118 lipophilicity
TPSA:
136.68 Ų polar surface area
H-Bond Donors:
5
H-Bond Acceptors:
8
Rotatable Bonds:
8
Ring Count:
5
(0 aromatic)
Chiral Centers:
13
Fsp³:
0.9062 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003665
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.