Summary

IMPPAT Phytochemical identifier: IMPHY013188

Phytochemical name: 12alpha-Hydroxyevodol

Synonymous chemical names:
12alpha-hydroxyevodol, 12α-hydroxyevodol

External chemical identifiers:
CID:14240963, ZINC:ZINC000095912055, MolPort-035-706-414

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Chemical structure information

SMILES:
O=C1OC[C@]23[C@H](C1)OC(C2=C(O)C(=O)[C@@]1([C@@H]3C[C@H](O)[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)C)(C)C

InChI:
InChI=1S/C26H28O10/c1-22(2)17-16(29)18(30)23(3)12(25(17)10-33-15(28)8-14(25)35-22)7-13(27)24(4)19(11-5-6-32-9-11)34-21(31)20-26(23,24)36-20/h5-6,9,12-14,19-20,27,29H,7-8,10H2,1-4H3/t12-,13-,14-,19-,20+,23-,24-,25-,26-/m0/s1

InChIKey:
GVZAWWJSPGIYFX-MLAPLXGTSA-N

DeepSMILES:
O=COC[C@][C@H]C6)OCC5=CO)C=O)[C@@][C@@H]9C[C@H]O)[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C)))))C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC2OCC3=CC(=O)C4C(CCC5C(c6ccoc6)OC(=O)C6OC654)C32CO1

Scaffold Graph/Node level:
OC1CC2OCC3CC(O)C4C(CCC5C(C6CCOC6)OC(O)C6OC564)C32CO1

Scaffold Graph level:
CC1CCC23C(CCC2CC(C)C2C3CCC3C(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: 3.315

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Chemical structure download