7betaH-Retronecanol
PubChem CID: 6453944
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| Compound Synonyms | 7betaH-Retronecanol, 7bH-Retronecanol, 6029-74-9, 1H-Pyrrolizin-1-ol, hexahydro-7-methyl-, (1S-(1alpha,7beta,7aalpha))- |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 23.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC2C1 |
| Np Classifier Class | Indolizidine alkaloids, Quinolizidine alkaloids |
| Deep Smiles | C[C@H]CCN[C@H]5[C@@H]O)CC5 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Pyrrolizidines |
| Scaffold Graph Node Level | C1CC2CCCN2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 137.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,7S,8R)-7-methyl-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H15NO |
| Scaffold Graph Node Bond Level | C1CC2CCCN2C1 |
| Inchi Key | PGMBNUMLNAJSJR-BIIVOSGPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | retronecanol |
| Esol Class | Very soluble |
| Functional Groups | CN(C)C, CO |
| Compound Name | 7betaH-Retronecanol |
| Exact Mass | 141.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 141.115 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 141.21 |
| 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/C8H15NO/c1-6-2-4-9-5-3-7(10)8(6)9/h6-8,10H,2-5H2,1H3/t6-,7-,8+/m0/s1 |
| Smiles | C[C@H]1CCN2[C@H]1[C@H](CC2)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Heliotropium Indicum (Plant) Rel Props:Reference:https://doi.org/10.1093/database/bav075