Retronecine
PubChem CID: 10198
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| Compound Synonyms | RETRONECINE, 480-85-3, (+)-Retronecine, Retronecin, Senecifolinene, CCRIS 5776, (1r,7ar)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-ol, HSDB 3567, (1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol, 2P5723M6II, RETRONECINE [MI], RETRONECINE [HSDB], DTXSID401020156, (1R,7aR)-2,3,5,7a-tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol, ( )-Retronecine, UNII-2P5723M6II, (1R,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol, Retronecine, Retronecin, , 1H-Pyrrolizine-7-methanol, 2,3,5,7a-beta-tetrahydro-1-alpha-hydroxy-, SCHEMBL673883, CHEBI:8821, Retronecine, analytical standard, HJSJELVDQOXCHO-HTQZYQBOSA-N, DTXCID601478002, HY-N8419, (1r-trans)-2,3,5,7a-tetrahydro-1-hydroxy-1h-pyrrolizine-7-methanol, MFCD01684783, STL564628, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R-trans)-, AKOS003672869, FS-6720, DA-57405, 1ST160717, CS-0144131, NS00121945, C06177, G13021, Q3933789, 1H-pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1R,7aR), 106-825-3, InChI=1/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Pyrrolizidine alkaloids |
| Deep Smiles | OCC=CCN[C@H]5[C@H]O)CC5 |
| Heavy Atom Count | 11.0 |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (1R,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | -1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H13NO2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCN2C1 |
| Inchi Key | HJSJELVDQOXCHO-HTQZYQBOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | (+)-retronecine, retronecine |
| Esol Class | Highly soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | Retronecine |
| Exact Mass | 155.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 155.095 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 155.19 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H13NO2/c10-5-6-1-3-9-4-2-7(11)8(6)9/h1,7-8,10-11H,2-5H2/t7-,8-/m1/s1 |
| Smiles | C1CN2CC=C([C@@H]2[C@@H]1O)CO |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Ornithine alkaloids |
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FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11454357 - 2. Outgoing r'ship
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FOUND_INto/from Senecio Vulgaris (Plant) Rel Props:Reference:ISBN:9788185042138; ISBN:9788185042145