Summary

IMPPAT Phytochemical identifier: IMPHY012932

Phytochemical name: 10-epi-Olguine

Synonymous chemical names:
10-epi-olguine ( 5,6-dihydro-α-pyrone)

External chemical identifiers:
CID:6442294, ChEMBL:CHEMBL463301, ZINC:ZINC000033955327, SureChEMBL:SCHEMBL17616679

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Chemical structure information

SMILES:
CC(=O)O[C@H]([C@H](OC(=O)C)/C=C/[C@@H]1O[C@@H]1[C@@H]1OC(=O)C=C[C@@H]1OC(=O)C)C

InChI:
InChI=1S/C18H22O9/c1-9(23-10(2)19)13(24-11(3)20)5-6-15-17(26-15)18-14(25-12(4)21)7-8-16(22)27-18/h5-9,13-15,17-18H,1-4H3/b6-5+/t9-,13+,14-,15-,17-,18+/m0/s1

InChIKey:
WSMOXQBLJXEQNX-GMHYHFCSSA-N

DeepSMILES:
CC=O)O[C@H][C@H]OC=O)C)))/C=C/[C@@H]O[C@@H]3[C@@H]OC=O)C=C[C@@H]6OC=O)C)))))))))))))))C

Functional groups:
C/C=C/[C@@H]1O[C@@H]1C, CC(=O)OC, O=C1C=CCCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CCC(C2CO2)O1

Scaffold Graph/Node level:
OC1CCCC(C2CO2)O1

Scaffold Graph level:
CC1CCCC(C2CC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic acids and derivatives

ClassyFire Class: Carboxylic acids and derivatives

ClassyFire Subclass: Tetracarboxylic acids and derivatives

NP-Likeness score: 2.78

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Chemical structure download