Summary

IMPPAT Phytochemical identifier: IMPHY000890

Phytochemical name: Ichangin

Synonymous chemical names:
ichangin

External chemical identifiers:
CID:441801, ChEBI:5860, ZINC:ZINC000004097784

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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]2c1cocc1)C)C)C(O)(C)C

InChI:
InChI=1S/C26H32O9/c1-22(2,31)15-9-16(27)24(4)14(25(15)12-33-18(29)10-17(25)28)5-7-23(3)19(13-6-8-32-11-13)34-21(30)20-26(23,24)35-20/h6,8,11,14-15,17,19-20,28,31H,5,7,9-10,12H2,1-4H3/t14-,15-,17-,19-,20+,23-,24-,25+,26+/m0/s1

InChIKey:
GNNAZOFNKOMONV-MSGMIQHVSA-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]7ccocc5)))))))))))C)))))C))))CO)C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CCC2(CCC(=O)C3C2CCC2C(c4ccoc4)OC(=O)C4OC423)CO1

Scaffold Graph/Node level:
OC1CCC2(CCC(O)C3C2CCC2C(C4CCOC4)OC(O)C4OC243)CO1

Scaffold Graph level:
CC1CCC2(CC1)CCC(C)C1C2CCC2C(C3CCCC3)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: 3.323

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Chemical structure download