Summary

IMPPAT Phytochemical identifier: IMPHY013121

Phytochemical name: Deacetylnomilin

Synonymous chemical names:
deacetylnomilin, isolimonin

External chemical identifiers:
CID:13857953

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Chemical structure information

SMILES:
O=C1CC(O)C2(C(C(O1)(C)C)CC(=O)C1(C2CCC2(C31OC3C(=O)OC2c1ccoc1)C)C)C

InChI:
InChI=1S/C26H32O8/c1-22(2)15-10-17(28)25(5)14(24(15,4)16(27)11-18(29)33-22)6-8-23(3)19(13-7-9-31-12-13)32-21(30)20-26(23,25)34-20/h7,9,12,14-16,19-20,27H,6,8,10-11H2,1-5H3

InChIKey:
HWAJASVMTDEFJN-UHFFFAOYSA-N

DeepSMILES:
O=CCCO)CCCO7)C)C))CC=O)CC6CCCC6OC3C=O)OC7cccoc5)))))))))))C)))))C)))))C

Functional groups:
CC(C)=O, CC12CCOC(=O)C1O2, CO, COC(C)=O, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2C(CO1)CC(=O)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

Scaffold Graph/Node level:
OC1CCC2C(CO1)CC(O)C1C2CCC2C(C3CCOC3)OC(O)C3OC231

Scaffold Graph level:
CC1CCC2CC(C)C3C(CCC4C(C5CCCC5)CC(C)C5CC543)C2CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.178

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Chemical structure download