SCS-C000761
Junceelloside C
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:
10.3390/md9122773
· Marine Drugs
Drug-likeness (Lipinski Ro5)
Molecular Weight
592.8 Da
Threshold ≤ 500
ALogP
4.51
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
1 violation (MW) — borderline drug-like
Chemical Properties
Molecular Formula:
C34H56O8
Molecular Weight:
592.8000 Da
SMILES:
CC(=O)OC(C)(C)CCC[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
InChIKey:
PFOFQIZGKYNMTR-ZKTPFVJWSA-N
InChI:
InChI=1S/C34H56O8/c1-20(7-6-14-32(3,4)42-21(2)36)25-10-11-26-24-9-8-22-17-23(41-31-30(39)29(38)28(37)18-40-31)12-16-34(22,19-35)27(24)13-15-33(25,26)5/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-C000761
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.