Summary

IMPPAT Phytochemical identifier: IMPHY007694

Phytochemical name: Aurmillone

Synonymous chemical names:
aurmillone

External chemical identifiers:
CID:44257365, ZINC:ZINC000014759295, MolPort-038-386-097

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Chemical structure information

SMILES:
COc1c(O)cc(c2c1occ(c2=O)c1ccc(cc1)OCC=C(C)C)O

InChI:
InChI=1S/C21H20O6/c1-12(2)8-9-26-14-6-4-13(5-7-14)15-11-27-21-18(19(15)24)16(22)10-17(23)20(21)25-3/h4-8,10-11,22-23H,9H2,1-3H3

InChIKey:
TVYVWMVAJHMVLX-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6occc6=O))cccccc6))OCC=CC)C))))))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1c(-c2ccccc2)coc2ccccc12

Scaffold Graph/Node level:
OC1C(C2CCCCC2)COC2CCCCC21

Scaffold Graph level:
CC1C2CCCCC2CCC1C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Isoflavonoids

ClassyFire Subclass: Isoflav-2-enes

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP Classifier Class: Isoflavones

NP-Likeness score: 1.472

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Chemical structure download