Summary

IMPPAT Phytochemical identifier: IMPHY004919

Phytochemical name: Thebaine

Synonymous chemical names:
paramorphine, thebain, thebaine

External chemical identifiers:
CID:5324289, ChEMBL:CHEMBL403893, ChEBI:9519, ZINC:ZINC000053199482, FDASRS:2P9MKG8GX7, SureChEMBL:SCHEMBL37580

---

Chemical structure information

SMILES:
COC1=CC=C2[C@@]34[C@H]1Oc1c4c(C[C@H]2N(CC3)C)ccc1OC

InChI:
InChI=1S/C19H21NO3/c1-20-9-8-19-12-5-7-15(22-3)18(19)23-17-14(21-2)6-4-11(16(17)19)10-13(12)20/h4-7,13,18H,8-10H2,1-3H3/t13-,18+,19+/m1/s1

InChIKey:
FQXXSQDCDRQNQE-VMDGZTHMSA-N

DeepSMILES:
COC=CC=C[C@][C@H]6Occ5cC[C@H]9NCC%11))C))))ccc6OC

Functional groups:
CN(C)C, COC1=CC=C(C)CC1, cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2Oc3cccc4c3C23CCNC(C4)C3=C1

Scaffold Graph/Node level:
C1CC2CC3NCCC45C(CCCC34)OC(C1)C25

Scaffold Graph level:
C1CC2CC3CCCC45C(CCCC34)CC(C1)C25

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Morphinans

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Morphinan alkaloids

NP-Likeness score: 2.197

---

Chemical structure download