Summary

IMPPAT Phytochemical identifier: IMPHY002783

Phytochemical name: Lyoniol D

Synonymous chemical names:
lyoniol d

External chemical identifiers:
CID:101316992, ZINC:ZINC000095913404

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](O)[C@]23C[C@H]([C@](C2)(C)O)CC[C@H]3[C@@]([C@H]2[C@@]1(O)C(C)(C)[C@H]([C@@H]2O)O)(C)O

InChI:
InChI=1S/C22H36O8/c1-10(23)30-17-16(26)21-8-11(19(4,27)9-21)6-7-12(21)20(5,28)14-13(24)15(25)18(2,3)22(14,17)29/h11-17,24-29H,6-9H2,1-5H3/t11-,12+,13-,14+,15+,16-,17-,19-,20-,21-,22+/m1/s1

InChIKey:
GGKQYJVHMKHZMF-ZLVALDHDSA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]O)[C@]C[C@H][C@]C5)C)O))CC[C@H]6[C@@][C@H][C@@]%11O)CC)C)[C@H][C@@H]5O))O)))))C)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

NP-Likeness score: 3.134

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Chemical structure download