Summary

IMPPAT Phytochemical identifier: IMPHY010772

Phytochemical name: Dracooxepine

Synonymous chemical names:
dracooxepine

Chemical structure information

SMILES:
COc1cc(cc2c1CC[C@H](O2)c1ccccc1)OC1(OC=Cc2c(O1)cc(O)c(c2OC)C)c1ccccc1

InChI:
InChI=1S/C33H30O7/c1-21-27(34)20-31-26(32(21)36-3)16-17-37-33(40-31,23-12-8-5-9-13-23)39-24-18-29(35-2)25-14-15-28(38-30(25)19-24)22-10-6-4-7-11-22/h4-13,16-20,28,34H,14-15H2,1-3H3/t28-,33?/m0/s1

InChIKey:
DGMKKPXKWAAJMT-YCIOTGQKSA-N

DeepSMILES:
COcccccc6CC[C@H]O6)cccccc6))))))))))))OCOC=CccO7)ccO)cc6OC)))C)))))))))cccccc6

Functional groups:
cO, cOC, cOC1(c)OC=CccO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2OC(Oc2ccc3c(c2)OC(c2ccccc2)CC3)(c2ccccc2)O1

Scaffold Graph/Node level:
C1CCC(C2CCC3CCC(OC4(C5CCCCC5)OCCC5CCCCC5O4)CC3O2)CC1

Scaffold Graph level:
C1CCC(C2CCC3CCC(CC4(C5CCCCC5)CCCC5CCCCC5C4)CC3C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: O-methylated flavonoids

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavans

NP-Likeness score: 1.447

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Chemical structure download