Summary

IMPPAT Phytochemical identifier: IMPHY006589

Phytochemical name: Vladinol D

Synonymous chemical names:
vladinol d

External chemical identifiers:
CID:70698172, ChEBI:69543, ZINC:ZINC000014435794

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Chemical structure information

SMILES:
OC[C@@H]1[C@H](OC[C@@H]1C(=O)c1ccc(c(c1)OC)O)c1ccc(c(c1)OC)O

InChI:
InChI=1S/C20H22O7/c1-25-17-7-11(3-5-15(17)22)19(24)14-10-27-20(13(14)9-21)12-4-6-16(23)18(8-12)26-2/h3-8,13-14,20-23H,9-10H2,1-2H3/t13-,14-,20+/m0/s1

InChIKey:
RWAKIPFJHIOZAN-PJSUUKDQSA-N

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

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1COC(c2ccccc2)C1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1COC(C2CCCCC2)C1

Scaffold Graph level:
CC(C1CCCCC1)C1CCC(C2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furanoid lignans, Neolignans

NP-Likeness score: 1.277

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Chemical structure download