Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID006868

Phytochemical name: Rutaevin

Synonymous chemical names:
rutaevin, Rutaevin

External chemical identifiers:
CID:CID_441805, ChEMBL:CHEMBL402437, ChEBI:CHEBI:8919, ZINC:ZINC000004097790

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Chemical structure information

SMILES:
O=C1OC[C@]23[C@H](C1)OC([C@@H]2C(=O)[C@@H]([C@@]1([C@@H]3CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)O)(C)C

InChI:
InChI=1S/C26H30O9/c1-22(2)17-16(28)18(29)24(4)13(25(17)11-32-15(27)9-14(25)34-22)5-7-23(3)19(12-6-8-31-10-12)33-21(30)20-26(23,24)35-20/h6,8,10,13-14,17-20,29H,5,7,9,11H2,1-4H3/t13-,14-,17-,18-,19-,20+,23-,24-,25-,26+/m0/s1

InChIKey:
YZMKFMIZNSOPSN-XGTMLCIVSA-N

DeepSMILES:
O=COC[C@][C@H]C6)OC[C@@H]5C=O)[C@@H][C@@][C@@H]9CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C))O))))C)C

Functional groups:
COC(=O)C, CO, COC, CC(=O)C, 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: 3.75

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Chemical structure download