SCS-C000759
Junceelloside A
Pathway: Terpenoids
Superclass: Steroids
Class: Cholestane steroids
Glycoside
Chemical Structure
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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.
Source Information
Junceella juncea
(gorgonian coral)
Kingdom
Metazoa
Phylum
Cnidaria
Class
Anthozoa
Order
Scleralcyonacea
Family
Ellisellidae
Genus
Junceella
Species
Junceella juncea
South China Sea
DOI:
10.1002/mrc.1530
· Magnetic Resonance in Chemistry
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
4.51
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C34H56O8
Molecular Weight:
N/A
SMILES:
CC(=O)O[C@@H]1CO[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)O)CC[C@@H]43)C2)[C@@H](O)[C@@H]1O
InChIKey:
AGJIAJMCPCZGCE-AAMZFOOASA-N
InChI:
InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)39)25-10-11-26-24-9-8-22-17-23(12-16-34(22,19-35)27(24)13-15-33(25,26)5)42-31-30(38)29(37)28(18-40-31)41-21(2)36/h8,20,23-31,35,37-39H,6-7,9-19H2,1-5H3/t20-,23-,24+,25-,26+,27+,28-,29-,30+,31+,33-,34-/m1/s1
Calculated Properties
ALogP:
4.510 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:
0.9118 fraction sp³ carbon
Database Information
Compound ID:
SCS-C000759
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.