Summary

IMPPAT Phytochemical identifier: IMPHY001256

Phytochemical name: Ichanexic acid

Synonymous chemical names:
ichanexic acid

External chemical identifiers:
CID:44586193, ChEMBL:CHEMBL491264

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Chemical structure information

SMILES:
O=C1OC[C@]2([C@H](C1)O)[C@@H](CC(=O)[C@@]1([C@@H]2CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2C1=CC(OC1=O)O)C)C)C(O)(C)C

InChI:
InChI=1S/C26H32O11/c1-22(2,33)13-8-14(27)24(4)12(25(13)10-34-16(29)9-15(25)28)5-6-23(3)18(11-7-17(30)35-20(11)31)36-21(32)19-26(23,24)37-19/h7,12-13,15,17-19,28,30,33H,5-6,8-10H2,1-4H3/t12-,13-,15-,17?,18-,19+,23-,24-,25+,26+/m0/s1

InChIKey:
GNHQKMSKORXBRT-OKRPZFHJSA-N

DeepSMILES:
O=COC[C@][C@H]C6)O))[C@@H]CC=O)[C@@][C@@H]6CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7C=CCOC5=O)))O))))))))))C)))))C))))CO)C)C

Functional groups:
CC(C)=O, CC1=CC(O)OC1=O, CO, COC(C)=O, C[C@]12CCOC(=O)[C@H]1O2

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CCC(=O)C3C2CCC2C(C4=CCOC4=O)OC(=O)C4OC423)CO1

Scaffold Graph/Node level:
OC1CCC2(CCC(O)C3C2CCC2C(C4CCOC4O)OC(O)C4OC243)CO1

Scaffold Graph level:
CC1CCC2(CC1)CCC(C)C1C2CCC2C(C3CCCC3C)CC(C)C3CC321

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene lactones

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 3.443

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Chemical structure download