SCS-C004954
sarcoglycosides A
Pathway: Fatty acids
Superclass: Glycerolipids
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
674.8 Da
Threshold ≤ 500
ALogP
-0.10
Threshold ≤ 5
H-Bond Donors
8
Threshold ≤ 5
H-Bond Acceptors
14
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C33H54O14
Molecular Weight:
674.7810 Da
SMILES:
CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OC[C@H](O)CO[C@@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChIKey:
AXPZWZNFVKVRRH-VIAKAHSUSA-N
InChI:
InChI=1S/C33H54O14/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(36)43-19-22(35)20-44-32-31(42)29(40)27(38)24(47-32)21-45-33-30(41)28(39)26(37)23(18-34)46-33/h3-4,6-7,9-10,12-13,22-24,26-35,37-42H,2,5,8,11,14-21H2,1H3/b4-3-,7-6-,10-9-,13-12-/t22-,23+,24+,26-,27-,28-,29-,30+,31+,32+,33-/m0/s1
Calculated Properties
ALogP:
-0.103 lipophilicity
TPSA:
225.06 Ų polar surface area
H-Bond Donors:
8
H-Bond Acceptors:
14
Rotatable Bonds:
21
Ring Count:
2
(0 aromatic)
Chiral Centers:
11
Fsp³:
0.7273 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004954
NPClassifier Pathway:
Fatty acids
NPClassifier Superclass:
Glycerolipids
NPClassifier Class:
N/A
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.