Summary

IMPPAT Phytochemical identifier: IMPHY001916

Phytochemical name: Jamtine-N-oxide

Synonymous chemical names:
jamtine-n-oxide

External chemical identifiers:
CID:12114535, ZINC:ZINC000085951070

---

Chemical structure information

SMILES:
COC(=O)[C@@]12CCCC=C1C[N+]1([C@H]2c2cc(OC)c(cc2CC1)OC)[O-]

InChI:
InChI=1S/C20H25NO5/c1-24-16-10-13-7-9-21(23)12-14-6-4-5-8-20(14,19(22)26-3)18(21)15(13)11-17(16)25-2/h6,10-11,18H,4-5,7-9,12H2,1-3H3/t18-,20-,21?/m0/s1

InChIKey:
LXHLCKTUQQZKAL-WZENJKSDSA-N

DeepSMILES:
COC=O)[C@@]CCCC=C6C[N+][C@H]9cccOC))ccc6CC%10))))OC)))))))[O-]

Functional groups:
CC=C(C)C, COC(C)=O, C[N+](C)(C)[O-], cOC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=C2C[NH+]3CCc4ccccc4C3C2CCC1

Scaffold Graph/Node level:
C1CCC2C(C1)CCN1CC3CCCCC3C21

Scaffold Graph level:
C1CCC2C(C1)CCC1CC3CCCCC3C12

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.424

---

Chemical structure download