Structure Database (LMSD)
Common Name
Grayanotoxin I
Systematic Name
Grayanotoxane-3,5,6,10,14,16-hexol 14-acetate
Synonyms
- Asebotoxin
- Rhodotoxin
- Andromedotoxin
3D model of Grayanotoxin I
Please note: Where there are chiral atoms but the stereochemistry is undefined, the 3D model takes an arbitrary conformation
Classification
Category
Main Class
Sub Class
Level 4 Class
References
Taxonomy Information
Curated from
NCBI taxonomy class
Reference
Rhododendron macrophyllum
(#73103)
Magnoliopsida
(#3398)
Stereochemistry of grayanotoxin.,
Tetrahedron Lett, 1968
Tetrahedron Lett, 1968
Pubmed ID:
5704715
Rhododendron macrophyllum
(#73103)
Magnoliopsida
(#3398)
Grayanotoxin. I. Occurrence in additional Ericaceae species.,
J Pharm Sci, 1967
J Pharm Sci, 1967
Pubmed ID:
4293525
String Representations
InChiKey (Click to copy)
NXCYBYJXCJWMRY-VGBBEZPXSA-N
InChi (Click to copy)
InChI=1S/C22H36O7/c1-11(23)29-17-12-6-7-13-20(5,27)14-8-15(24)18(2,3)22(14,28)16(25)9-21(13,17)10-19(12,4)26/h12-17,24-28H,6-10H2,1-5H3/t12-,13+,14+,15+,16-,17-,19-,20-,21+,22+/m1/s1
SMILES (Click to copy)
[C@@H]12[C@@](O)(C)C[C@]3(C[C@@H](O)[C@]4(O)C(C)(C)[C@@H](O)C[C@@]4([H])[C@](C)(O)[C@]3([H])CC1)[C@@H]2OC(=O)C
Other Databases
Calculated Physicochemical Properties
Heavy Atoms
29
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
398.61
Topological Polar Surface Area
127.45
Hydrogen Bond Donors
5
Hydrogen Bond Acceptors
7
logP
2.46
Molar Refractivity
106.61
Admin
Created at
17th Jun 2025
Updated at
17th Jun 2025