Summary

IMPPAT Phytochemical identifier: IMPHY003813

Phytochemical name: Shuterone A

Synonymous chemical names:
shuterone a

External chemical identifiers:
CID:184474, ZINC:ZINC000005158426

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Chemical structure information

SMILES:
CC(=C)[C@H]1Cc2c(O1)cc1c(c2O)C(=O)[C@@H]([C@H](O1)c1ccc(cc1O)O)O

InChI:
InChI=1S/C20H18O7/c1-8(2)13-6-11-14(26-13)7-15-16(17(11)23)18(24)19(25)20(27-15)10-4-3-9(21)5-12(10)22/h3-5,7,13,19-23,25H,1,6H2,2H3/t13-,19+,20-/m1/s1

InChIKey:
YCKRFEBXJFABIS-CAYVGHNUSA-N

DeepSMILES:
CC=C)[C@H]CccO5)cccc6O))C=O)[C@@H][C@H]O6)cccccc6O)))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: 2.624

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Chemical structure download