Summary
IMPPAT Phytochemical identifier: IMPHY000534
Phytochemical name: Isocubebinic ether
Synonymous chemical names:isocubebinic ether
Chemical structure information
SMILES:C1Oc2c(O1)ccc(c2)C[C@@H]1[C@H]2COC1c1c(C2)cc2c(c1)OCO2InChI:InChI=1S/C20H18O5/c1-2-16-17(23-9-22-16)4-11(1)3-14-13-5-12-6-18-19(25-10-24-18)7-15(12)20(14)21-8-13/h1-2,4,6-7,13-14,20H,3,5,8-10H2/t13-,14-,20?/m1/s1InChIKey:IKJUYHDNAQJXJZ-SYVYAKSWSA-N
DeepSMILES:COccO5)cccc6)C[C@@H][C@H]COC5ccC7)cccc6)OCO5
Functional groups:COC, c1cOCO1
Molecular scaffolds
Scaffold Graph/Node/Bond level:c1cc2c(cc1CC1C3COC1c1cc4c(cc1C3)OCO4)OCO2
Scaffold Graph/Node level:C1OC2CCC(CC3C4COC3C3CC5OCOC5CC3C4)CC2O1
Scaffold Graph level:C1CC2CCC(CC3C4CCC3C3CC5CCCC5CC3C4)CC2C1
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: BenzenoidsClassyFire Class: Tetralins
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Lignans
NP Classifier Class: Dibenzylbutyrolactone lignans
NP-Likeness score: 1.314
Chemical structure download