Summary

IMPPAT Phytochemical identifier: IMPHY009170

Phytochemical name: Secomahoganin

Synonymous chemical names:
secomahoganin

External chemical identifiers:
CID:21636292, ZINC:ZINC000146823924

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Chemical structure information

SMILES:
COC(=O)[C@]1(C)[C@H](CC[C@@]2([C@]31O[C@@H]3C(=O)O[C@H]2c1cocc1)C)[C@@]1(C)C=CC(=O)C([C@@H]1COC(=O)C)(C)C

InChI:
InChI=1S/C29H36O9/c1-16(30)36-15-19-25(2,3)20(31)9-11-26(19,4)18-8-12-27(5)21(17-10-13-35-14-17)37-23(32)22-29(27,38-22)28(18,6)24(33)34-7/h9-11,13-14,18-19,21-22H,8,12,15H2,1-7H3/t18-,19+,21+,22-,26-,27+,28+,29-/m1/s1

InChIKey:
PTLZHOLOQAFTMS-SCXLJDOTSA-N

DeepSMILES:
COC=O)[C@]C)[C@H]CC[C@@][C@@]6O[C@@H]3C=O)O[C@H]7ccocc5)))))))))))C))))[C@@]C)C=CC=O)C[C@@H]6COC=O)C)))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(C2CCC3C(c4ccoc4)OC(=O)C4OC43C2)CC1

Scaffold Graph/Node level:
OC1CCC(C2CCC3C(C4CCOC4)OC(O)C4OC34C2)CC1

Scaffold Graph level:
CC1CCC(C2CCC3C(C4CCCC4)CC(C)C4CC43C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tricarboxylic acids and derivatives

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Triterpenoids

NP Classifier Class: Limonoids

NP-Likeness score: 2.754

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Chemical structure download