Summary

IMPPAT Phytochemical identifier: IMPHY004997

Phytochemical name: 1-(3,5-Dimethoxy-4-hydroxyphenyl)-7-(3-methoxy-4-hydroxyphenyl)-3,5-diacetoxyheptane

Synonymous chemical names:
3,5-diacetoxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)heptane

External chemical identifiers:
CID:5316611, SureChEMBL:SCHEMBL8236960

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Chemical structure information

SMILES:
COc1cc(CCC(CC(OC(=O)C)CCc2cc(OC)c(c(c2)OC)O)OC(=O)C)ccc1O

InChI:
InChI=1S/C26H34O9/c1-16(27)34-20(9-6-18-8-11-22(29)23(12-18)31-3)15-21(35-17(2)28)10-7-19-13-24(32-4)26(30)25(14-19)33-5/h8,11-14,20-21,29-30H,6-7,9-10,15H2,1-5H3

InChIKey:
WMROZLOCVPCLGP-UHFFFAOYSA-N

DeepSMILES:
COcccCCCCCOC=O)C)))CCcccOC))ccc6)OC)))O)))))))))OC=O)C))))))ccc6O

Functional groups:
COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CCCCCCCc2ccccc2)cc1

Scaffold Graph/Node level:
C(CCCC1CCCCC1)CCCC1CCCCC1

Scaffold Graph level:
C(CCCC1CCCCC1)CCCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Diarylheptanoids

ClassyFire Subclass: Linear diarylheptanoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Diarylheptanoids

NP Classifier Class: Linear diarylheptanoids

NP-Likeness score: 1.098

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Chemical structure download