Summary

IMPPAT Phytochemical identifier: IMPHY010794

Phytochemical name: Rutaevine acetate

Synonymous chemical names:
rutaevine acetate

Chemical structure information

SMILES:
CC(=O)O[C@H]1C(=O)C2C(C)(C)OC3C2(C2[C@]1(C)[C@@]14O[C@@H]1C(=O)OC(C4(CC2)C)c1cocc1)COC(=O)C3

InChI:
InChI=1S/C28H32O10/c1-13(29)35-21-18(31)19-24(2,3)37-16-10-17(30)34-12-27(16,19)15-6-8-25(4)20(14-7-9-33-11-14)36-23(32)22-28(25,38-22)26(15,21)5/h7,9,11,15-16,19-22H,6,8,10,12H2,1-5H3/t15?,16?,19?,20?,21-,22+,25?,26-,27?,28+/m0/s1

InChIKey:
YBJGIQUVRQCMSY-HOVZVZJHSA-N

DeepSMILES:
CC=O)O[C@H]C=O)CCC)C)OCC5C[C@]9C)[C@@]O[C@@H]3C=O)OCC7CC%11))C))ccocc5)))))))))))))COC=O)C6

Functional groups:
CC(=O)OC, CC(C)=O, COC, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC3C(=O)CC4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C23CO1

Scaffold Graph/Node level:
OC1CC2OCC3C(O)CC4C(CCC5C(C6CCOC6)OC(O)C6OC546)C23CO1

Scaffold Graph level:
CC1CCC23C(CCC2C(C)CC2C3CCC3C(C4CCCC4)CC(C)C4CC432)C1

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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: 3.552

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Chemical structure download