SCS-C004877
sarcoglycosides B
Pathway: Fatty acids
Superclass: Glycerolipids | Fatty acyl glycosides
Class: Fatty acyl glycosides of mono- and disaccharides | Glycosylmonoacylglycerols
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
Sarcophyton infundibuliforme
(soft coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Malacalcyonacea
Family
Alcyoniidae
Genus
Sarcophyton
Species
Sarcophyton infundibuliforme
South China Sea
DOI:
10.1002/hlca.200900026
· Helvetica Chimica Acta
Drug-likeness (Lipinski Ro5)
Molecular Weight
448.6 Da
Threshold ≤ 500
ALogP
3.30
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
7
Threshold ≤ 10
Passes Lipinski Rule of Five — drug-like candidate
Chemical Properties
Molecular Formula:
C24H48O7
Molecular Weight:
448.6410 Da
SMILES:
CCCCCCCCCCCCCCCCOC[C@H](O)CO[C@@H]1O[C@H](CO)[C@H](O)[C@@H]1O
InChIKey:
RRABIDBSNMWKKY-VHJOFQCFSA-N
InChI:
InChI=1S/C24H48O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-29-18-20(26)19-30-24-23(28)22(27)21(17-25)31-24/h20-28H,2-19H2,1H3/t20-,21+,22-,23-,24+/m0/s1
Calculated Properties
ALogP:
3.301 lipophilicity
TPSA:
108.61 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
7
Rotatable Bonds:
21
Ring Count:
1
(0 aromatic)
Chiral Centers:
5
Fsp³:
1.0000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004877
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
Fatty acyl glycosides
NPClassifier Class:
Fatty acyl glycosides of mono- and disaccharides
Glycosylmonoacylglycerols
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.