Summary

IMPPAT Phytochemical identifier: IMPHY008826

Phytochemical name: Eschscholtzine

Synonymous chemical names:
eschscholtzine

Chemical structure information

SMILES:
C1Oc2c(O1)cc1c(c2)[C@H]2N[C@@H](C1)c1c(C2)cc2c(c1)OCO2

InChI:
InChI=1S/C18H15NO4/c1-9-3-15-17(22-7-20-15)5-11(9)14-2-10-4-16-18(23-8-21-16)6-12(10)13(1)19-14/h3-6,13-14,19H,1-2,7-8H2/t13-,14-/m0/s1

InChIKey:
QFWIRSVIYQGEPI-KBPBESRZSA-N

DeepSMILES:
COccO5)cccc6)[C@H]N[C@@H]C6)ccC6)cccc6)OCO5

Functional groups:
CNC, c1cOCO1

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1c2c(cc3c1OCO3)C1Cc3cc4c(cc3C(C2)N1)OCO4

Scaffold Graph/Node level:
C1OC2CC3CC4NC(CC5CC6OCOC6CC54)C3CC2O1

Scaffold Graph level:
C1CC2CC3CC4CC(CC5CC6CCCC6CC54)C3CC2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Pavine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.799

---

Chemical structure download