Summary

IMPPAT Phytochemical identifier: IMPHY001020

Phytochemical name: Emetamine

Synonymous chemical names:
emetamine

External chemical identifiers:
CID:442217, ChEBI:4780, ZINC:ZINC000004098078, FDASRS:CWM13I408S, SureChEMBL:SCHEMBL3219787

---

Chemical structure information

SMILES:
CC[C@H]1CN2CCc3c([C@@H]2C[C@@H]1Cc1nccc2c1cc(OC)c(c2)OC)cc(c(c3)OC)OC

InChI:
InChI=1S/C29H36N2O4/c1-6-18-17-31-10-8-20-14-27(33-3)29(35-5)16-23(20)25(31)12-21(18)11-24-22-15-28(34-4)26(32-2)13-19(22)7-9-30-24/h7,9,13-16,18,21,25H,6,8,10-12,17H2,1-5H3/t18-,21-,25-/m0/s1

InChIKey:
MBYXEBXZARTUSS-HMHJJOSWSA-N

DeepSMILES:
CC[C@H]CNCCcc[C@@H]6C[C@@H]%10Ccncccc6ccOC))cc6)OC)))))))))))))))cccc6)OC)))OC

Functional groups:
CN(C)C, cOC, cnc

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCN1CCC(Cc3nccc4ccccc34)CC21

Scaffold Graph/Node level:
C1CCC2C(C1)CCNC2CC1CCN2CCC3CCCCC3C2C1

Scaffold Graph level:
C1CCC2C(C1)CCCC2CC1CCC2CCC3CCCCC3C2C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolizidines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.728

---

Chemical structure download