SCS-C004180
junceelloside E
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
604.8 Da
Threshold ≤ 500
ALogP
4.68
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C35H56O8
Molecular Weight:
604.8250 Da
SMILES:
C=C(CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@H]5OC[C@H](O)[C@H](O)[C@H]5O)CC[C@]4(CO)[C@H]3CC[C@]12C)C(C)(C)OC(C)=O
InChIKey:
ZYMGKPINQYAUBH-ZIGDAWAZSA-N
InChI:
InChI=1S/C35H56O8/c1-20(7-8-21(2)33(4,5)43-22(3)37)26-11-12-27-25-10-9-23-17-24(42-32-31(40)30(39)29(38)18-41-32)13-16-35(23,19-36)28(25)14-15-34(26,27)6/h9,20,24-32,36,38-40H,2,7-8,10-19H2,1,3-6H3/t20-,24+,25+,26-,27+,28+,29+,30+,31-,32-,34-,35-/m1/s1
Calculated Properties
ALogP:
4.676 lipophilicity
TPSA:
125.68 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
9
Ring Count:
5
(0 aromatic)
Chiral Centers:
12
Fsp³:
0.8571 fraction sp³ carbon
Database Information
Compound ID:
SCS-C004180
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.