Summary

IMPPAT Phytochemical identifier: IMPHY010212

Phytochemical name: Sulfurein

Synonymous chemical names:
sulfurein, sulphurein

External chemical identifiers:
CID:10071442, ChEMBL:CHEMBL491695, ZINC:ZINC000040421373

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc3c(c2)O/C(=Cc2ccc(c(c2)O)O)/C3=O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O10/c22-8-16-18(26)19(27)20(28)21(31-16)29-10-2-3-11-14(7-10)30-15(17(11)25)6-9-1-4-12(23)13(24)5-9/h1-7,16,18-24,26-28H,8H2/b15-6-/t16-,18-,19+,20-,21-/m1/s1

InChIKey:
MEHCTOVFPFJFEW-LTEMJKMTSA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6)O/C=Ccccccc6)O))O))))))/C5=O))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, c/C=C1OccC1=O, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C(=Cc2ccccc2)Oc2cc(OC3CCCCO3)ccc21

Scaffold Graph/Node level:
OC1C(CC2CCCCC2)OC2CC(OC3CCCCO3)CCC21

Scaffold Graph level:
CC1C(CC2CCCCC2)CC2CC(CC3CCCCC3)CCC21

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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: Aurones

NP-Likeness score: 1.323

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Chemical structure download