Summary
IMPPAT Phytochemical identifier: IMPHY013429
Phytochemical name: Oxyisocyclointegrin
Synonymous chemical names:oxyisocyclointegrin
External chemical identifiers:CID:44258671, ChEBI:175892
Chemical structure information
SMILES:
COc1cc(O)c2c(c1)oc1-c3ccc(cc3OC(Cc1c2=O)C(O)(C)C)OInChI:
InChI=1S/C21H20O7/c1-21(2,25)17-9-13-19(24)18-14(23)7-11(26-3)8-16(18)28-20(13)12-5-4-10(22)6-15(12)27-17/h4-8,17,22-23,25H,9H2,1-3H3InChIKey:
CLBXZXANZHXYLN-UHFFFAOYSA-NDeepSMILES:
COcccO)ccc6)oc-cccccc6OCCc%11c%15=O))))CO)C)C))))))OFunctional groups:
CO, c=O, cO, cOC, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1c2c(oc3ccccc13)-c1ccccc1OCC2Scaffold Graph/Node level:
OC1C2CCCCC2OC2C3CCCCC3OCCC12Scaffold Graph level:
CC1C2CCCCC2CC2C3CCCCC3CCCC12
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Organoheterocyclic compoundsClassyFire Class: Benzoxepines
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
NP-Likeness score: 2.187
Chemical structure download