Summary

IMPPAT Phytochemical identifier: IMPHY007349

Phytochemical name: Podorhizol

Synonymous chemical names:
podorhizol

External chemical identifiers:
CID:9931715, ChEMBL:CHEMBL512541, ChEBI:37394, ZINC:ZINC000005999010, SureChEMBL:SCHEMBL4740063

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@H]([C@H]1C(=O)OC[C@@H]1Cc1ccc2c(c1)OCO2)O

InChI:
InChI=1S/C22H24O8/c1-25-17-8-13(9-18(26-2)21(17)27-3)20(23)19-14(10-28-22(19)24)6-12-4-5-15-16(7-12)30-11-29-15/h4-5,7-9,14,19-20,23H,6,10-11H2,1-3H3/t14-,19-,20+/m0/s1

InChIKey:
UNWCWBJEKCTIML-PNHOKKKMSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H][C@H]C=O)OC[C@@H]5Ccccccc6)OCO5))))))))))))))O

Functional groups:
CO, COC(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1

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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: Arylnaphthalene and aryltetralin lignans, Dibenzylbutyrolactone lignans

NP-Likeness score: 1.13

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Chemical structure download