Summary

IMPPAT Phytochemical identifier: IMPHY002484

Phytochemical name: Leonitin

Synonymous chemical names:
leonitin

External chemical identifiers:
CID:101592487

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Chemical structure information

SMILES:
CC(=O)OC[C@]12CCC[C@]3([C@@H]1[C@H](OC3=O)C[C@H]([C@@]12CC[C@@]2(O1)COC(=O)C2)C)C

InChI:
InChI=1S/C22H30O7/c1-13-9-15-17-19(3,18(25)28-15)5-4-6-21(17,12-26-14(2)23)22(13)8-7-20(29-22)10-16(24)27-11-20/h13,15,17H,4-12H2,1-3H3/t13-,15-,17+,19+,20+,21-,22-/m1/s1

InChIKey:
CDZQQSWVKUGOFL-BOCYPRFXSA-N

DeepSMILES:
CC=O)OC[C@]CCC[C@][C@@H]6[C@H]OC5=O)))C[C@H][C@]%10CC[C@@]O5)COC=O)C5))))))))C)))))C

Functional groups:
CC(=O)OC, COC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2(CCC3(CCC4OC(=O)C5CCCC3C45)O2)CO1

Scaffold Graph/Node level:
OC1CC2(CCC3(CCC4OC(O)C5CCCC3C45)O2)CO1

Scaffold Graph level:
CC1CCC2(CCC3(CCC4CC(C)C5CCCC3C45)C2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Sesquiterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Diterpenoids

NP Classifier Class: Labdane diterpenoids

NP-Likeness score: 3.126

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Chemical structure download