Atropine oxide
PubChem CID: 3000668
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Atropine oxide, Atropine N-oxide, Genatropine, Aminoxytropine tropate, 4438-22-6, atropine oxyde, atropine aminoxide, Oxido de atropina, Apitropin, Atropine Oxide [INN], DTXSID6022632, Xtro, base, 3Y03IC177D, Atropine oxide (INN), 4438-22-6 (FREE BASE), 1-alpha-H,5-alpha-H-Tropan-3-alpha-ol, (+-)-tropate (ester), 8-oxide, [(1S,5R)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate, Atropina ossida, Atropini oxidum, Atropini oxydum, Atropine-oxyde, NSC-72861, ATROPINE, N-OXIDE, Atropina ossida [DCIT], Atropine-oxyde [INN-French], Atropini oxydum [INN-Latin], UNII-3Y03IC177D, Atropine-N-Oxide, Oxido de atropina [INN-Spanish], Apitropin (TN), NSC 72861, Prestwick0_000107, Prestwick1_000107, Prestwick2_000107, Atropine oxide [WHO-DD], SCHEMBL162929, SPBio_002033, ATROPINE N-OXIDE [MI], DTXCID102632, CHEMBL2111173, CHEMBL2146145, CHEBI:135298, Tox21_110039, 8-Azabicyclo(3.2.1)octan-3alpha-ol, 8-methyl-, 8-oxide, tropate, AKOS040745586, NCGC00013796-01, CAS-4438-22-6, NS00094758, D07477, Q27258197, 8-Methyl-8-oxido-8-azabicyclo[3.2.1]oct-3-yl tropate, 1alphaH,5alphaH-Tropan-3alpha-ol (+-)-tropate (ester), 8-oxide, (3-endo)-8-methyl-8-oxido-8-azabicyclo[3.2.1]oct-3-yl 3-hydroxy-2-phenylpropanoate, 1.ALPHA.H,5.ALPHA.H-TROPAN-3.ALPHA.-OL (+/-)-TROPATE(ESTER) 8-OXIDE, [(1S,5R)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenyl-propanoate, Benzeneacetic acid, .alpha.-(hydroxymethyl)-, (3-endo)-8-methyl-8-oxido-8-azabicyclo[3.2.1]oct-3-yl ester, BENZENEACETIC ACID, .ALPHA.-(HYDROXYMETHYL)-8-METHYL-8-AZABICYCLO(3.2.1)OCT-3-YL ESTER, 8-OXIDE, ENDO-(+/-)-, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-azabicyclo(3.2.1)oct-3-yl ester, endo-(+-)-, N-oxide, Benzeneacetic acid, alpha-(hydroxymethyl)-, 8-methyl-8-oxido-8-azabicyclo(3.2.1)oct-3-yl ester, endo- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.599 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCCCC1)CC1CC2CCC(C2)C1 |
| Np Classifier Class | Tropane alkaloids |
| Deep Smiles | OCCcccccc6))))))C=O)OCC[C@@H]CC[C@H]C7)[N+]5[O-])C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Tropane alkaloids |
| Scaffold Graph Node Level | OC(CC1CCCCC1)OC1CC2CCC(C1)N2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 393.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(1S,5R)-8-methyl-8-oxido-8-azoniabicyclo[3.2.1]octan-3-yl] 3-hydroxy-2-phenylpropanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H23NO4 |
| Scaffold Graph Node Bond Level | O=C(Cc1ccccc1)OC1CC2CCC(C1)[NH2+]2 |
| Inchi Key | HGWPFSBHDACWNL-GFBLOWMDSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | hyoscyamine n-oxide, hyoscyamine-n-oxide |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, C[N+](C)(C)[O-] |
| Compound Name | Atropine oxide |
| Exact Mass | 305.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 305.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 305.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| 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? |
| Smiles | C[N+]1([C@@H]2CC[C@H]1CC(C2)OC(=O)C(CO)C3=CC=CC=C3)[O-] |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Atropa Acuminata (Plant) Rel Props:Reference:ISBN:9788172360481 - 2. Outgoing r'ship
FOUND_INto/from Atropa Belladonna (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 3. Outgoing r'ship
FOUND_INto/from Hyoscyamus Niger (Plant) Rel Props:Reference:ISBN:9788171360536; ISBN:9788185042084