2-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]ethanol
PubChem CID: 21595545
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| Compound Synonyms | CHEMBL4090428 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.3 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2C(CCC3C4CCCCC4CC23)C1 |
| Np Classifier Class | Corynanthe type |
| Deep Smiles | OCC[C@H]C[C@@H]NC/C/6=CC))))CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | CC1CCC2C3NC4CCCCC4C3CCN2C1 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 435.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]ethanol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O |
| Scaffold Graph Node Bond Level | C=C1CCC2c3[nH]c4ccccc4c3CCN2C1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LGJLRIJXTPDFNB-DVOFNPEISA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -2.462 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.86 |
| Synonyms | geissoschizol |
| Esol Class | Soluble |
| Functional Groups | C/C=C(C)C, CN(C)C, CO, c[nH]c |
| Compound Name | 2-[(2R,3Z,12bS)-3-ethylidene-2,4,6,7,12,12b-hexahydro-1H-indolo[2,3-a]quinolizin-2-yl]ethanol |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.189 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 296.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.3289940727272733 |
| Inchi | InChI=1S/C19H24N2O/c1-2-13-12-21-9-7-16-15-5-3-4-6-17(15)20-19(16)18(21)11-14(13)8-10-22/h2-6,14,18,20,22H,7-12H2,1H3/b13-2+/t14-,18-/m0/s1 |
| Smiles | C/C=C/1\CN2CCC3=C([C@@H]2C[C@@H]1CCO)NC4=CC=CC=C34 |
| Nring | 4.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Hunteria Zeylanica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7