Summary

IMPPAT Phytochemical identifier: IMPHY013054

Phytochemical name: Hyosgerin

Synonymous chemical names:
hyosgerin

External chemical identifiers:
CID:11546423, ZINC:ZINC000013400426

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Chemical structure information

SMILES:
COc1cc(ccc1O)[C@H]1Oc2c(O[C@@H]1COC(=O)C)c(OC)cc1c2oc(=O)cc1

InChI:
InChI=1S/C22H20O9/c1-11(23)28-10-17-19(12-4-6-14(24)15(8-12)26-2)31-22-20-13(5-7-18(25)30-20)9-16(27-3)21(22)29-17/h4-9,17,19,24H,10H2,1-3H3/t17-,19-/m1/s1

InChIKey:
OPHOIUCADFRJAM-IEBWSBKVSA-N

DeepSMILES:
COcccccc6O))))[C@H]OccO[C@@H]6COC=O)C))))))cOC))ccc6oc=O)cc6

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2ccc3c(c2o1)OC(c1ccccc1)CO3

Scaffold Graph/Node level:
OC1CCC2CCC3OCC(C4CCCCC4)OC3C2O1

Scaffold Graph level:
CC1CCC2CCC3CCC(C4CCCCC4)CC3C2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Coumarinolignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins, Lignans

NP Classifier Class: Coumarinolignans

NP-Likeness score: 1.83

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Chemical structure download