Structure Database (LMSD)
Common Name
Grayanotoxin IV
Systematic Name
(3β,6β,14R)-Grayanotox-10(20)-ene-3,5,6,14,16-pentol 14-acetate
Synonyms
3D model of Grayanotoxin IV
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 decorum
(#344754)
Magnoliopsida
(#3398)
A new grayanane diterpenoid from Rhododendron decorum.,
Fitoterapia, 2008
Fitoterapia, 2008
Pubmed ID:
18634858
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)
RVBLUTOAMOFHON-PWQJHGGPSA-N
InChi (Click to copy)
InChI=1S/C22H34O6/c1-11-13-6-7-14-18(28-12(2)23)21(13,10-20(14,5)26)9-17(25)22(27)15(11)8-16(24)19(22,3)4/h13-18,24-27H,1,6-10H2,2-5H3/t13-,14+,15-,16-,17+,18+,20+,21-,22-/m0/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)[C@]3([H])CC1)[C@@H]2OC(C)=O
Other Databases
PubChem CID
Calculated Physicochemical Properties
Heavy Atoms
28
Rings
4
Aromatic Rings
Rotatable Bonds
2
Van der Waals Molecular Volume
387.18
Topological Polar Surface Area
107.22
Hydrogen Bond Donors
4
Hydrogen Bond Acceptors
6
logP
2.98
Molar Refractivity
104.61
Admin
Created at
17th Jun 2025
Updated at
17th Jun 2025