Summary

IMPPAT Phytochemical identifier: IMPHY002006

Phytochemical name: Gedunin

Synonymous chemical names:
gedunin

External chemical identifiers:
CID:12004512, ChEMBL:CHEMBL465226, ChEBI:65954, ZINC:ZINC000003978117, SureChEMBL:SCHEMBL598969, MolPort-023-276-783

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Chemical structure information

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

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

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Molecular scaffolds

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

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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

NP-Likeness score: 3.339

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Chemical structure download