SCS-C003637
catunaroside B
Pathway: Terpenoids
Superclass: Triterpenoids
Class: Oleanane triterpenoids
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
Catunaregam spinosa
(NA)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Gentianales
Family
Rubiaceae
Genus
Catunaregam
Species
Catunaregam spinosa
Sanya
DOI:
10.1016/j.carres.2011.07.022
· Carbohydrate Research
Drug-likeness (Lipinski Ro5)
Molecular Weight
793.0 Da
Threshold ≤ 500
ALogP
3.57
Threshold ≤ 5
H-Bond Donors
7
Threshold ≤ 5
H-Bond Acceptors
12
Threshold ≤ 10
3 violations (MW, HBD, HBA) — not drug-like by Ro5
Chemical Properties
Molecular Formula:
C43H68O13
Molecular Weight:
793.0040 Da
SMILES:
[CH]O[C@H]1[C@H](O[C@H]2CC[C@]3(C)[C@H]4CC=C5C6CC(C)(C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C2(C)C)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChIKey:
MACXCYPNIXSINL-OZUITGIRSA-N
InChI:
InChI=1S/C43H68O13/c1-38(2)15-17-43(37(50)51)18-16-41(6)22(23(43)19-38)9-10-27-40(5)13-12-28(39(3,4)26(40)11-14-42(27,41)7)55-36-34(52-8)33(30(47)25(21-45)54-36)56-35-32(49)31(48)29(46)24(20-44)53-35/h8-9,23-36,44-49H,10-21H2,1-7H3,(H,50,51)/t23?,24-,25-,26+,27-,28+,29-,30-,31+,32-,33+,34-,35+,36+,40+,41-,42-,43+/m1/s1
Calculated Properties
ALogP:
3.575 lipophilicity
TPSA:
204.83 Ų polar surface area
H-Bond Donors:
7
H-Bond Acceptors:
12
Rotatable Bonds:
8
Ring Count:
7
(0 aromatic)
Chiral Centers:
18
Fsp³:
0.9070 fraction sp³ carbon
Database Information
Compound ID:
SCS-C003637
NPClassifier Pathway:
Terpenoids
NPClassifier Superclass:
Triterpenoids
NPClassifier Class:
Oleanane triterpenoids
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
No bioactivity data available for this compound.