Summary

IMPPAT Phytochemical identifier: IMPHY005038

Phytochemical name: 7-Deacetyl-7-benzoylgedunin

Synonymous chemical names:
7-desacetyl-7-benzoyl-gedunin

External chemical identifiers:
CID:52952112, ChEMBL:CHEMBL1774396, ChEBI:67297, ZINC:ZINC000071329714

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Chemical structure information

SMILES:
O=C(c1ccccc1)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/C33H36O7/c1-29(2)22-17-24(38-27(35)19-9-7-6-8-10-19)32(5)21(30(22,3)14-12-23(29)34)11-15-31(4)25(20-13-16-37-18-20)39-28(36)26-33(31,32)40-26/h6-10,12-14,16,18,21-22,24-26H,11,15,17H2,1-5H3/t21-,22+,24-,25+,26-,30-,31+,32+,33-/m1/s1

InChIKey:
FJGQKVDLYYRRKR-VHSMAHMUSA-N

DeepSMILES:
O=Ccccccc6))))))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, C[C@]12CCOC(=O)[C@H]1O2, cC(=O)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC2C(C1)CC(OC(=O)c1ccccc1)C1C2CCC2C(c3ccoc3)OC(=O)C3OC321

Scaffold Graph/Node level:
OC1CCC2C(C1)CC(OC(O)C1CCCCC1)C1C2CCC2C(C3CCOC3)OC(O)C3OC231

Scaffold Graph level:
CC1CCC2C(C1)CC(CC(C)C1CCCCC1)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: Triterpenoids

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.777

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Chemical structure download