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)OCO2

InChI:
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/s1

InChIKey:
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: Benzenoids

ClassyFire 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