Summary

IMPPAT Phytochemical identifier: IMPHY009386

Phytochemical name: Isoglycyrol

Synonymous chemical names:
glycyrol,iso, isoglycyrol

External chemical identifiers:
CID:124050, ChEMBL:CHEMBL495063, FDASRS:9DR3EAN2PI, SureChEMBL:SCHEMBL5935152

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Chemical structure information

SMILES:
COc1c2CCC(Oc2cc2c1c1oc3c(c1c(=O)o2)ccc(c3)O)(C)C

InChI:
InChI=1S/C21H18O6/c1-21(2)7-6-12-14(27-21)9-15-17(18(12)24-3)19-16(20(23)26-15)11-5-4-10(22)8-13(11)25-19/h4-5,8-9,22H,6-7H2,1-3H3

InChIKey:
CFWLRXJPRRCJTI-UHFFFAOYSA-N

DeepSMILES:
COccCCCOc6ccc%10coccc5c=O)o9)))cccc6)O)))))))))))))C)C

Functional groups:
c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1oc2cc3c(cc2c2oc4ccccc4c12)CCCO3

Scaffold Graph/Node level:
OC1OC2CC3OCCCC3CC2C2OC3CCCCC3C12

Scaffold Graph level:
CC1CC2CC3CCCCC3CC2C2CC3CCCCC3C12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Coumestans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Coumestan

NP-Likeness score: 1.711

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Chemical structure download