Summary

IMPPAT Phytochemical identifier: IMPHY003010

Phytochemical name: Aureusin

Synonymous chemical names:
aureusin

External chemical identifiers:
CID:42607765

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Chemical structure information

SMILES:
OCC1O[C@@H](Oc2cc3OC(=Cc4ccc(c(c4)O)O)C(=O)c3c(c2)O)C([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H20O11/c22-7-15-18(27)19(28)20(29)21(32-15)30-9-5-12(25)16-13(6-9)31-14(17(16)26)4-8-1-2-10(23)11(24)3-8/h1-6,15,18-25,27-29H,7H2/t15?,18-,19+,20?,21-/m1/s1

InChIKey:
AMJCTDBATIKENQ-VVWFOWEGSA-N

DeepSMILES:
OCCO[C@@H]OcccOC=Ccccccc6)O))O))))))C=O)c5cc9)O))))))))))C[C@H][C@@H]6O))O))O

Functional groups:
CO, cC=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: 1.648

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Chemical structure download