SCS-C004187
junceelloside G
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
Dichotella gemmacea
(gorgonian)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Dichotella
Species
Dichotella gemmacea
Beihai
DOI:
10.1021/np300906b
· Journal of Natural Products
Drug-likeness (Lipinski Ro5)
Molecular Weight
634.9 Da
Threshold ≤ 500
ALogP
5.08
Threshold ≤ 5
H-Bond Donors
3
Threshold ≤ 5
H-Bond Acceptors
9
Threshold ≤ 10
2 violations (MW, ALogP) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C36H58O9
Molecular Weight:
634.8510 Da
SMILES:
CC(=O)O[C@@H]1[C@H](O[C@H]2CC[C@@]3(CO)C(=CC[C@@H]4[C@@H]3CC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)OC(C)=O)CC[C@@H]43)C2)OC[C@@H](O)[C@H]1O
InChIKey:
SXAUWJPWNQOENI-DTEDQAJOSA-N
InChI:
InChI=1S/C36H58O9/c1-21(8-7-15-34(4,5)45-23(3)39)27-11-12-28-26-10-9-24-18-25(13-17-36(24,20-37)29(26)14-16-35(27,28)6)44-33-32(43-22(2)38)31(41)30(40)19-42-33/h9,21,25-33,37,40-41H,7-8,10-20H2,1-6H3/t21-,25+,26+,27-,28+,29+,30-,31-,32+,33+,35-,36-/m1/s1
Calculated Properties
ALogP:
5.081 lipophilicity
TPSA:
131.75 Ų polar surface area
H-Bond Donors:
3
H-Bond Acceptors:
9
Rotatable Bonds:
10
Ring Count:
5
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.8889 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004187
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.