Summary

IMPPAT Phytochemical identifier: IMPHY005369

Phytochemical name: Lyoniol-A

Synonymous chemical names:
lyoniatoxin, lyoniol a

External chemical identifiers:
CID:161699, ZINC:ZINC000095753670

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Chemical structure information

SMILES:
CC(=O)O[C@@H]1[C@@H](O)[C@@]2(O)[C@H]([C@]([C@H]3[C@@]41C[C@H]([C@](C4)(C)O)CC3)(C)O)[C@H]1[C@@H](C2(C)C)O1

InChI:
InChI=1S/C22H34O7/c1-10(23)28-17-15(24)22(27)14(13-16(29-13)18(22,2)3)20(5,26)12-7-6-11-8-21(12,17)9-19(11,4)25/h11-17,24-27H,6-9H2,1-5H3/t11-,12+,13+,14+,15-,16+,17-,19-,20-,21-,22+/m1/s1

InChIKey:
IONWCZKSTMAXMV-CRRNJOFASA-N

DeepSMILES:
CC=O)O[C@@H][C@@H]O)[C@@]O)[C@H][C@][C@H][C@]7C[C@H][C@]C5)C)O))CC6))))))C)O))[C@H][C@@H]C5C)C))O3

Functional groups:
CC(=O)OC, CO, C[C@H]1O[C@H]1C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1CC2CC3C(CCC24CCC1C4)CC1OC13

Scaffold Graph/Node level:
C1CC2CC3C(CCC24CCC1C4)CC1OC13

Scaffold Graph level:
C1CC2CC3C(CCC24CCC1C4)CC1CC13

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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: 3.331

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Chemical structure download