Summary

IMPPAT Phytochemical identifier: IMPHY010905

Phytochemical name: Andromedotoxin

Synonymous chemical names:
acetylandromedol, andromedotoxin, grayanotoxin i

External chemical identifiers:
CID:20842

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1C2CC[C@@H]3C1(C[C@@H](O)[C@]1([C@H]([C@]3(C)O)C[C@@H](C1(C)C)O)O)C[C@@]2(C)O

InChI:
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-/m0/s1

InChIKey:
NXCYBYJXCJWMRY-RSJQAJMGSA-N

DeepSMILES:
CC=O)O[C@@H]CCC[C@@H]C6C[C@@H]O)[C@][C@H][C@]7C)O))C[C@@H]C5C)C))O))))O))))C[C@@]7C)O

Functional groups:
CC(=O)OC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CCC34CCC(CCC3CC2C1)C4

Scaffold Graph/Node level:
C1CC2CCC34CCC(CCC3CC2C1)C4

Scaffold Graph level:
C1CC2CCC34CCC(CCC3CC2C1)C4

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Diterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Grayanotoxane diterpenoids, Tetracyclic diterpenoids

NP-Likeness score: 3.096

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Chemical structure download