Summary

IMPPAT Phytochemical identifier: IMPHY014799

Phytochemical name: Alkannin beta,beta-dimethylacrylate

Synonymous chemical names:
alkannin beta,beta-dimethylacrylate

External chemical identifiers:
CID:442720, ChEMBL:CHEMBL513640, ChEBI:2579, ZINC:ZINC000016954712, SureChEMBL:SCHEMBL4284806, MolPort-020-005-779

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Chemical structure information

SMILES:
CC(=CC[C@@H](C1=CC(=O)c2c(C1=O)c(O)ccc2O)OC(=O)C=C(C)C)C

InChI:
InChI=1S/C21H22O6/c1-11(2)5-8-17(27-18(25)9-12(3)4)13-10-16(24)19-14(22)6-7-15(23)20(19)21(13)26/h5-7,9-10,17,22-23H,8H2,1-4H3/t17-/m0/s1

InChIKey:
BATBOVZTQBLKIL-KRWDZBQOSA-N

DeepSMILES:
CC=CC[C@@H]C=CC=O)ccC6=O))cO)ccc6O))))))))))OC=O)C=CC)C))))))))C

Functional groups:
CC(C)=CC(=O)OC, CC1=CC(=O)ccC1=O, CC=C(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=CC(=O)c2ccccc21

Scaffold Graph/Node level:
OC1CCC(O)C2CCCCC12

Scaffold Graph level:
CC1CCC(C)C2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Naphthalenes

ClassyFire Subclass: Naphthoquinones

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Naphthalenes

NP Classifier Class: Naphthoquinones

NP-Likeness score: 2.112

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Chemical structure download