Summary

SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)C(=O)C=C[C@@]2([C@@H]2[C@]1(C)[C@@]13O[C@@H]1C(=O)O[C@H]([C@@]3(CC2)C)c1ccoc1)C
InChI: InChI=1S/C28H34O7/c1-15(29)33-20-13-18-24(2,3)19(30)8-10-25(18,4)17-7-11-26(5)21(16-9-12-32-14-16)34-23(31)22-28(26,35-22)27(17,20)6/h8-10,12,14,17-18,20-22H,7,11,13H2,1-6H3/t17-,18+,20-,21+,22-,25-,26+,27+,28-/m1/s1
InChIKey: YJXDGWUNRYLINJ-BHAPSIHVSA-N
DeepSMILES: CC=O)O[C@@H]C[C@H]CC)C)C=O)C=C[C@@]6[C@@H][C@]%10C)[C@@]O[C@@H]3C=O)O[C@H][C@@]7CC%11))C))cccoc5)))))))))))))C
Scaffold Graph/Node/Bond level: O=C1C=CC2C(CCC3C2CCC2C(c4ccoc4)OC(=O)C4OC423)C1
Scaffold Graph/Node level: OC1CCC2C(CCC3C2CCC2C(C4CCOC4)OC(O)C4OC324)C1
Scaffold Graph level: CC1CCC2C(CCC3C2CCC2C(C4CCCC4)CC(C)C4CC423)C1
Functional groups: coc; CC(=O)OC; CC(=O)C=CC; C[C@]12CCOC(=O)[C@H]1O2

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Chemical classification

ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Lipids and lipid-like molecules
ClassyFire Class: Prenol lipids
ClassyFire Subclass: Triterpenoids
NP Classifier Biosynthetic pathway: Terpenoids
NP Classifier Superclass: Triterpenoids
NP Classifier Class: Limonoids

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Synonymous chemical names:
gedunin, Gedunin

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External chemical identifiers:
CID:CID_12004512; ChEMBL:CHEMBL465226; ChEBI:CHEBI:65954; ZINC:ZINC000003978117; SureChEMBL:SCHEMBL598969; MolPort-023-276-783

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Chemical structure download