Summary

IMPPAT Phytochemical identifier: IMPHY003012

Phytochemical name: Aervanone

Synonymous chemical names:
aervanone

External chemical identifiers:
CID:42607801, ZINC:ZINC000059775368

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Chemical structure information

SMILES:
OC[C@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)c1c(O)ccc2c1O[C@@H](CC2=O)c1ccc(cc1)O

InChI:
InChI=1S/C21H22O9/c22-8-15-17(26)18(27)19(28)21(30-15)16-12(24)6-5-11-13(25)7-14(29-20(11)16)9-1-3-10(23)4-2-9/h1-6,14-15,17-19,21-24,26-28H,7-8H2/t14-,15+,17-,18-,19+,21-/m0/s1

InChIKey:
WSJDTGQWBASAKN-QSKLSLQMSA-N

DeepSMILES:
OC[C@H]O[C@H][C@@H][C@H][C@H]6O))O))O))ccO)cccc6O[C@@H]CC6=O)))cccccc6))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2c1cccc2C1CCCCO1

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CCCC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CCCC2C1CCCCC1

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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: Flavanones

NP-Likeness score: 2.049

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Chemical structure download