Heliotridine
PubChem CID: 442736
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| Compound Synonyms | Heliotridine, 520-63-8, UNII-UP6A16MHFO, UP6A16MHFO, HSDB 3491, (+)-HELIOTRIDINE, NSC 124684, HELIOTRIDINE, (+)-, (1S,8R)-7-(hydroxymethyl)-2,3,5,8-tetrahydro-1H-pyrrolizin-1-ol, AKOS006279573, NSC-124684, C10321, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S-cis)-, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S,7aR)-, AC1L9DBH, Heliotridine (8CI), 7-(Hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol #, CHEBI:5642, SCHEMBL23803917, DTXSID301317936, FS-6765, NS00094190, Q27106843, 1HPyrrolizine7methanol, 2,3,5,7atetrahydro1hydroxy, (1Scis), (1S,7AR)-7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-ol, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S,7aR)-, 1H-Pyrrolizine-7-methanol, 2,3,5,7a-tetrahydro-1-hydroxy-, (1S-cis)-, Heliotridine (6CI,7CI,8CI), (1S,7aR)-2,3,5,7a-Tetrahydro-1-hydroxy-1H-pyrrolizine-7-methanol, (+)-Heliotridine, (1S |
|---|---|
| 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 | (1S,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-JGVFFNPUSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | heliotridine |
| Esol Class | Highly soluble |
| Functional Groups | CC=C(C)C, CN(C)C, CO |
| Compound Name | Heliotridine |
| 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+/m0/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 |
- 1. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/11454357 - 2. Outgoing r'ship
FOUND_INto/from Caccinia Macranthera (Plant) Rel Props:Reference:ISBN:9788172362089 - 3. Outgoing r'ship
FOUND_INto/from Heliotropium Curassavicum (Plant) Rel Props:Reference:ISBN:9788185042138 - 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