Summary

IMPPAT Phytochemical identifier: IMPHY003103

Phytochemical name: Atropine oxide

Synonymous chemical names:
hyoscyamine n-oxide, hyoscyamine-n-oxide

External chemical identifiers:
CID:3000668

---

Chemical structure information

SMILES:
OCC(c1ccccc1)C(=O)OC1C[C@@H]2CC[C@H](C1)[N+]2([O-])C

InChI:
InChI=1S/C17H23NO4/c1-18(21)13-7-8-14(18)10-15(9-13)22-17(20)16(11-19)12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15?,16?,18?

InChIKey:
HGWPFSBHDACWNL-GFBLOWMDSA-N

DeepSMILES:
OCCcccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)[N+]5[O-])C

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2

Scaffold Graph/Node level:
OC(CC1CCCCC1)OC1CC2CCC(C1)N2

Scaffold Graph level:
CC(CC1CCCCC1)CC1CC2CCC(C2)C1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Tropane alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Ornithine alkaloids

NP Classifier Class: Tropane alkaloids

NP-Likeness score: 0.947

---

Chemical structure download