Summary

IMPPAT Phytochemical identifier: IMPHY005860

Phytochemical name: 3,6,7-Trihydroxy-2-[4-hydroxy-3-(3-methylbut-2-enoxy)phenyl]chromen-4-one

Synonymous chemical names:
neouralenol

External chemical identifiers:
CID:5487011

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Chemical structure information

SMILES:
CC(=CCOc1cc(ccc1O)c1oc2cc(O)c(cc2c(=O)c1O)O)C

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

InChIKey:
XHGNOEWBXVPYDM-UHFFFAOYSA-N

DeepSMILES:
CC=CCOcccccc6O))))cocccO)ccc6c=O)c%10O)))))O)))))))))))))C

Functional groups:
CC=C(C)C, c=O, cO, cOC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.39

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Chemical structure download