methyl (15R,18S,19R,20S)-18-hydroxy-14,15,16,17,18,19,20,21-octahydroyohimban-19-carboxylate
PubChem CID: 15287521
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 64.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@H][C@@H]O)CC[C@@H][C@@H]6CcnC6)ccc-c6ncc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Indoles and derivatives |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Classyfire Subclass | Pyridoindoles |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | methyl (15R,18S,19R,20S)-18-hydroxy-14,15,16,17,18,19,20,21-octahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H22N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3ccn4c(c-3nc2c1)CC1CCCCC1C4 |
| Inchi Key | UWMTZXSCMQAECK-RMBDZISWSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 3,4,5,6-tetradehydroyohimbine |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, cn(c)C, cnc |
| Compound Name | methyl (15R,18S,19R,20S)-18-hydroxy-14,15,16,17,18,19,20,21-octahydroyohimban-19-carboxylate |
| Exact Mass | 350.163 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 350.163 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 350.4 |
| 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 |
| Inchi | InChI=1S/C21H22N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,8-9,12,15,18-19,24H,6-7,10-11H2,1H3/t12-,15-,18-,19+/m0/s1 |
| Smiles | COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1CC3=C4C(=C5C=CC=CC5=N4)C=CN3C2)O |
| 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 Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7