Europine oxide
PubChem CID: 5484389
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| Compound Synonyms | EUROPINE N-OXIDE, AZ5WZB3UL2, Europine oxide, 65582-53-8, europine-N-oxide, NSC-282143, NSC 282143, (+)-Europine N-oxide, UNII-AZ5WZB3UL2, CHEMBL464325, Butanoic acid, 2,3-dihydroxy-2-(1-methoxyethyl)-3-methyl-, (2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizin-7-yl)methyl ester, N-oxide, (1S-(1alpha,7(2S*,3R*),7aalpha))-, Europine-N-oxide 100 microg/mL in Water, L-threo-Pentitol, 1,5-dideoxy-2-C-methyl-4-O-methyl-3-C-[[[(1S,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-4-oxido-1H-pyrrolizin-7-yl]methoxy]carbonyl]- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 114.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CO[C@H][C@@]CO)C)C))C=O)OCC=CC[N+][C@H]5[C@@H]O)CC5))))[O-]))))))))O))C |
| Heavy Atom Count | 24.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 535.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2R)-2,3-dihydroxy-2-[(1S)-1-methoxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO7 |
| Scaffold Graph Node Bond Level | C1=CC2CCC[NH+]2C1 |
| Inchi Key | UPYLKTQCLCBJQP-QMIVUERCSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | europine-n-oxide |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)=O, C[N+](C)(C)[O-] |
| Compound Name | Europine oxide |
| Exact Mass | 345.179 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 345.179 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 345.39 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C16H27NO7/c1-10(23-4)16(21,15(2,3)20)14(19)24-9-11-5-7-17(22)8-6-12(18)13(11)17/h5,10,12-13,18,20-21H,6-9H2,1-4H3/t10-,12-,13+,16-,17?/m0/s1 |
| Smiles | C[C@@H]([C@](C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[O-])(C(C)(C)O)O)OC |
| 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 Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075