Summary

IMPPAT Phytochemical identifier: IMPHY005094

Phytochemical name: Lyoniol B

Synonymous chemical names:
lyoniol b

External chemical identifiers:
CID:168846

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Chemical structure information

SMILES:
O[C@@H]1[C@@H](O)[C@@]2(O)[C@H]([C@]([C@H]3C41C[C@@H]([C@](C4)(C)O)CC3)(C)O)[C@H]1[C@@H](C2(C)C)O1

InChI:
InChI=1S/C20H32O6/c1-16(2)15-11(26-15)12-18(4,24)10-6-5-9-7-19(10,8-17(9,3)23)13(21)14(22)20(12,16)25/h9-15,21-25H,5-8H2,1-4H3/t9-,10-,11-,12-,13+,14+,15-,17+,18+,19?,20-/m0/s1

InChIKey:
PEPXNJLMNKYXFN-SUYOHCKESA-N

DeepSMILES:
O[C@@H][C@@H]O)[C@@]O)[C@H][C@][C@H]C7C[C@@H][C@]C5)C)O))CC6))))))C)O))[C@H][C@@H]C5C)C))O3

Functional groups:
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: 3.305

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Chemical structure download