Summary

IMPPAT Phytochemical identifier: IMPHY013228

Phytochemical name: Interiorin

Synonymous chemical names:
interiorin

External chemical identifiers:
CID:14755542, ChEMBL:CHEMBL483434, ZINC:ZINC000040412378

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Chemical structure information

SMILES:
C/C=C(C(=O)O[C@@H]1[C@H](C)[C@H](C)CC2=CC(=O)C(=C([C@@]32c2c1cc1OCOc1c2OC3)OC)OC)/C

InChI:
InChI=1S/C27H30O8/c1-7-13(2)26(29)35-21-15(4)14(3)8-16-9-18(28)22(30-5)25(31-6)27(16)11-32-24-20(27)17(21)10-19-23(24)34-12-33-19/h7,9-10,14-15,21H,8,11-12H2,1-6H3/b13-7-/t14-,15-,21-,27+/m1/s1

InChIKey:
NACPYYYBTUKNNL-YSKMNHBWSA-N

DeepSMILES:
C/C=CC=O)O[C@@H][C@H]C)[C@H]C)CC=CC=O)C=C[C@]6cc%12ccOCOc5c9OC%12))))))))))))OC)))OC))))))))))))/C

Functional groups:
C/C=C(/C)C(=O)OC, COC1=C(OC)C(=O)C=C(C)C1, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC23COc4c5c(cc(c42)CCCCC3=C1)OCO5

Scaffold Graph/Node level:
OC1CCC23COC4C5OCOC5CC(CCCCC2C1)C43

Scaffold Graph level:
CC1CCC23CCC4C5CCCC5CC(CCCCC2C1)C43

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzocyclooctadienes lignans

NP-Likeness score: 2.954

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Chemical structure download