Summary

IMPPAT Phytochemical identifier: IMPHY003007

Phytochemical name: Dihydrodehydrodiconiferyl alcohol

Synonymous chemical names:
dihydrodehydrodiconiferyl alcohol

External chemical identifiers:
CID:384679, ChEMBL:CHEMBL261907, ChEBI:143257, ZINC:ZINC000006006543, MolPort-029-940-532

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Chemical structure information

SMILES:
OCCCc1cc2c(c(c1)OC)O[C@@H]([C@H]2CO)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H24O6/c1-24-17-10-13(5-6-16(17)23)19-15(11-22)14-8-12(4-3-7-21)9-18(25-2)20(14)26-19/h5-6,8-10,15,19,21-23H,3-4,7,11H2,1-2H3/t15-,19+/m0/s1

InChIKey:
SBLZVJIHPWRSQQ-HNAYVOBHSA-N

DeepSMILES:
OCCCcccccc6)OC)))O[C@@H][C@H]5CO)))cccccc6)OC)))O

Functional groups:
CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2Cc3ccccc3O2)cc1

Scaffold Graph/Node level:
C1CCC(C2CC3CCCCC3O2)CC1

Scaffold Graph level:
C1CCC(C2CC3CCCCC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: 2-arylbenzofuran flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 1.717

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Chemical structure download