Summary

IMPPAT Phytochemical identifier: IMPHY000505

Phytochemical name: Isomillinol

Synonymous chemical names:
isomillinol

Chemical structure information

SMILES:
COc1ccc(c(c1)O)[C@@H]1COc2c(C1)cc(c(c2)O)C(C=C)(C)C

InChI:
InChI=1S/C21H24O4/c1-5-21(2,3)17-9-13-8-14(12-25-20(13)11-19(17)23)16-7-6-15(24-4)10-18(16)22/h5-7,9-11,14,22-23H,1,8,12H2,2-4H3/t14-/m0/s1

InChIKey:
FSGITBYHHHOHAL-AWEZNQCLSA-N

DeepSMILES:
COcccccc6)O))[C@@H]COccC6)cccc6)O))CC=C))C)C

Functional groups:
C=CC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2COc3ccccc3C2)cc1

Scaffold Graph/Node level:
C1CCC(C2COC3CCCCC3C2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: O-methylated isoflavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavanones

NP-Likeness score: 1.739

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Chemical structure download