Summary

IMPPAT Phytochemical identifier: IMPHY001010

Phytochemical name: (2S)-2-[4-[(2S,3R,4S,5S,6R)-3-[(2R,3S,4S)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-7-hydroxy-2,3-dihydrochromen-4-one

Synonymous chemical names:
liquiritin apioside

External chemical identifiers:
CID:46232263, ChEMBL:CHEMBL600792, ZINC:ZINC000049762874

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)[C@@H]2CC(=O)c3c(O2)cc(cc3)O)[C@@H]([C@H]([C@@H]1O)O)O[C@H]1OC[C@@]([C@@H]1O)(O)CO

InChI:
InChI=1S/C26H30O13/c27-9-19-20(31)21(32)22(39-25-23(33)26(34,10-28)11-35-25)24(38-19)36-14-4-1-12(2-5-14)17-8-16(30)15-6-3-13(29)7-18(15)37-17/h1-7,17,19-25,27-29,31-34H,8-11H2/t17-,19+,20+,21-,22+,23+,24+,25+,26-/m0/s1

InChIKey:
FTVKHUHJWDMWIR-FRFGAYJHSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))[C@@H]CC=O)ccO6)cccc6))O)))))))))))))[C@@H][C@H][C@@H]6O))O))O[C@H]OC[C@@][C@@H]5O))O)CO

Functional groups:
CO, CO[C@@H](C)OC, cC(C)=O, cO, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccc(OC3OCCCC3OC3CCCO3)cc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCC(OC3OCCCC3OC3CCCO3)CC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCC(CC3CCCCC3CC3CCCC3)CC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.247

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Chemical structure download