Summary

IMPPAT Phytochemical identifier: IMPHY005264

Phytochemical name: Shuterol

Synonymous chemical names:
shuterol

External chemical identifiers:
CID:184476

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Chemical structure information

SMILES:
CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)C(=O)[C@@H]([C@H](O1)c1ccc(cc1)O)O

InChI:
InChI=1S/C20H18O6/c1-9(2)13-7-12-14(25-13)8-15-16(17(12)22)18(23)19(24)20(26-15)10-3-5-11(21)6-4-10/h3-6,8,13,19-22,24H,1,7H2,2H3/t13-,19+,20-/m1/s1

InChIKey:
SSLFFCGTMHUDHS-CAYVGHNUSA-N

DeepSMILES:
CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@H]O6)cccccc6))O))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2cc3c(cc21)CCO3

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CC3OCCC3CC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CC3CCCC3CC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Dihydroflavonols

NP-Likeness score: 2.492

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Chemical structure download