CID 5355258
PubChem CID: 5355258
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| Compound Synonyms | Heliotrine N-oxide, 6209-65-0, NSC30621, [(7S,8R)-7-hydroxy-4-oxido-5,6,7,8-tetrahydro-3H-pyrrolizin-4-ium-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate, CHEMBL2289736, CHEBI:184053, NSC-30621, AKOS040758239, 1ST14164, DA-53927, Heliotrine-N-oxide 100 microg/mL in Water, HY-133590, CS-0128290, NS00066994 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 94.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | CO[C@@H][C@]C=O)OCC=CC[N+][C@H]5[C@@H]O)CC5))))[O-]))))))))CC)C))O))C |
| Heavy Atom Count | 23.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 493.0 |
| 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 (2S)-2-hydroxy-2-[(1R)-1-methoxyethyl]-3-methylbutanoate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -0.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H27NO6 |
| Scaffold Graph Node Bond Level | C1=CC2CCC[NH+]2C1 |
| Inchi Key | QSTHEUSPIBEICI-MCAMCBDESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | heliotrinc n-oxide, heliotrine n-oxide, heliotrine-n-oxide |
| Esol Class | Very soluble |
| Functional Groups | CC=C(C)C, CO, COC, COC(C)=O, C[N+](C)(C)[O-] |
| Compound Name | CID 5355258 |
| Exact Mass | 329.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 329.184 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 329.39 |
| 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/C16H27NO6/c1-10(2)16(20,11(3)22-4)15(19)23-9-12-5-7-17(21)8-6-13(18)14(12)17/h5,10-11,13-14,18,20H,6-9H2,1-4H3/t11-,13+,14-,16+,17?/m1/s1 |
| Smiles | C[C@H]([C@@](C(C)C)(C(=O)OCC1=CC[N+]2([C@H]1[C@H](CC2)O)[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 Bacciferum (Plant) Rel Props:Reference:ISBN:9788185042114 - 2. Outgoing r'ship
FOUND_INto/from Heliotropium Crispum (Plant) Rel Props:Reference:ISBN:9788185042114 - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Heliotropium Eichwaldii (Plant) Rel Props:Reference:ISBN:9788172362300 - 5. Outgoing r'ship
FOUND_INto/from Heliotropium Ellipticum (Plant) Rel Props:Reference:ISBN:9788172360481 - 6. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075 - 7. Outgoing r'ship
FOUND_INto/from Heliotropium Tuberculosum (Plant) Rel Props:Reference:ISBN:9788185042114