SCS-C001229
Menisdaurin C
Pathway: Amino acids and Peptides
Superclass: Amino acid glycosides
Class: Cyanogenic glycosides
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
Bruguiera gymnorrhiza
(mangrove plant)
Kingdom
Viridiplantae
Phylum
Streptophyta
Class
Magnoliopsida
Order
Malpighiales
Family
Rhizophoraceae
Genus
Bruguiera
Species
Bruguiera gymnorrhiza
Beibu Gulf
DOI:
10.3390/molecules200814565
· Molecules
Drug-likeness (Lipinski Ro5)
Molecular Weight
0.0 Da
Threshold ≤ 500
ALogP
-1.18
Threshold ≤ 5
H-Bond Donors
4
Threshold ≤ 5
H-Bond Acceptors
8
Threshold ≤ 10
Insufficient data for complete Ro5 evaluation
Chemical Properties
Molecular Formula:
C15H23NO7
Molecular Weight:
N/A
SMILES:
CO[C@@H]1CC[C@@H](O[C@H]2O[C@@H](CO)[C@H](O)[C@@H](O)[C@H]2O)C(=CC#N)C1
InChIKey:
GRYHJQUBUZQMOQ-ZWGONVHWSA-N
InChI:
InChI=1S/C15H23NO7/c1-21-9-2-3-10(8(6-9)4-5-16)22-15-14(20)13(19)12(18)11(7-17)23-15/h4,9-15,17-20H,2-3,6-7H2,1H3/t9-,10-,11+,12+,13-,14-,15+/m1/s1
Calculated Properties
ALogP:
-1.180 lipophilicity
TPSA:
132.40 Ų polar surface area
H-Bond Donors:
4
H-Bond Acceptors:
8
Rotatable Bonds:
4
Ring Count:
2
(0 aromatic)
Chiral Centers:
7
Fsp³:
0.8000 fraction sp³ carbon
Database Information
Compound ID:
SCS-C001229
NPClassifier Pathway:
Amino acids and Peptides
NPClassifier Superclass:
Amino acid glycosides
NPClassifier Class:
Cyanogenic glycosides
Glycoside:
Yes
NPClassifier Status:
Classified
External Links:
General chemistry
Natural product databases
Biological Activity Data
Activity values are displayed only when a quantitative or clearly reported result is available.
Tested organisms, cell lines and molecular targets are shown under Target / model.
| Activity | Assay | Target / model | Result | Reference |
|---|---|---|---|---|
| Antiviral | EC50 | HBV | 87.7 ± 5.8 μg/mL | 10.3390/molecules200814565 Molecules |