Epiyohimbol
PubChem CID: 120670
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| Compound Synonyms | Epiyohimbol, 17beta-yohimbol, 439-70-3, yohimban-17beta-ol, (1S,15R,18R,20R)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol, 17-beta-Yohimbol, Yohimban-17-beta-ol, Yohimban-17-ol, (17-beta)-, CHEMBL4080585, CHEBI:35635, DTXSID40963140, Q27116537 |
|---|---|
| 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 | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | O[C@@H]CC[C@@H][C@@H]C6)C[C@@H]NC6)CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,15R,18R,20R)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-18-ol |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24N2O |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YZHQOLWNBFSHQZ-FLTUCWPJSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.5789473684210527 |
| Logs | -4.113 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.136 |
| Synonyms | epiyohimbol |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, c[nH]c |
| Compound Name | Epiyohimbol |
| Prediction Hob Swissadme | 0.0 |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.8011940727272724 |
| Inchi | InChI=1S/C19H24N2O/c22-14-6-5-12-11-21-8-7-16-15-3-1-2-4-17(15)20-19(16)18(21)10-13(12)9-14/h1-4,12-14,18,20,22H,5-11H2/t12-,13-,14+,18-/m0/s1 |
| Smiles | C1C[C@H]2CN3CCC4=C([C@@H]3C[C@@H]2C[C@@H]1O)NC5=CC=CC=C45 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| 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