Summary

IMPPAT Phytochemical identifier: IMPHY000661

Phytochemical name: Desoxylimonin

Synonymous chemical names:
deoxylimonin

External chemical identifiers:
CID:100026, ChEBI:168480, MolPort-047-585-544

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Chemical structure information

SMILES:
O=C1OCC23C(C1)OC(C2CC(=O)C1(C3CCC2(C1=CC(=O)OC2c1cocc1)C)C)(C)C

InChI:
InChI=1S/C26H30O7/c1-23(2)16-9-18(27)25(4)15(26(16)13-31-20(28)11-19(26)33-23)5-7-24(3)17(25)10-21(29)32-22(24)14-6-8-30-12-14/h6,8,10,12,15-16,19,22H,5,7,9,11,13H2,1-4H3

InChIKey:
QUTATOGBENCRSS-UHFFFAOYSA-N

DeepSMILES:
O=COCCCC6)OCC5CC=O)CC9CCCC6=CC=O)OC6ccocc5))))))))))C)))))C)))))C)C

Functional groups:
CC(C)=O, CC1=CC(=O)OCC1, COC, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=C2C(CCC3C2C(=O)CC2COC4CC(=O)OCC243)C(c2ccoc2)O1

Scaffold Graph/Node level:
OC1CC2OCC3CC(O)C4C5CC(O)OC(C6CCOC6)C5CCC4C32CO1

Scaffold Graph level:
CC1CC(C2CCCC2)C2CCC3C(C(C)CC4CCC5CC(C)CCC543)C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Steroids and steroid derivatives

ClassyFire Subclass: Steroid lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.433

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Chemical structure download