Summary

IMPPAT Phytochemical identifier: IMPHY006473

Phytochemical name: 8,9-Dimethoxy-7-methyl-10,11-dihydrodibenzo[b,f]oxepine-1,6-diol

Synonymous chemical names:
5,6-dihydro-1,7-dihydroxy-3,4-dimethoxy-2-methyldibenz[b,f]oxepin

External chemical identifiers:
CID:641747, ZINC:ZINC000013480382

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Chemical structure information

SMILES:
COc1c2CCc3c(Oc2c(c(c1OC)C)O)cccc3O

InChI:
InChI=1S/C17H18O5/c1-9-14(19)16-11(17(21-3)15(9)20-2)8-7-10-12(18)5-4-6-13(10)22-16/h4-6,18-19H,7-8H2,1-3H3

InChIKey:
PVDUOXDXTUMWSM-UHFFFAOYSA-N

DeepSMILES:
COccCCccOc7ccc%11OC)))C))O))))cccc6O

Functional groups:
cO, cOC, cOc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCc1ccccc1O2

Scaffold Graph/Node level:
C1CCC2OC3CCCCC3CCC2C1

Scaffold Graph level:
C1CCC2CC3CCCCC3CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzoxepines

ClassyFire Subclass: Dibenzoxepines

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP-Likeness score: 1.486

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Chemical structure download