18-Beta-hydroxy-3-epi-alpha-yohimbine
PubChem CID: 102004710
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| Compound Synonyms | 18-Beta-hydroxy-3-epi-alpha-yohimbine, 81703-06-2, 18, A-Hydroxy-3-epi-, A-yohimbine, methyl (1R,15S,17R,18R,19S,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, HY-N10794, AKOS040734315, FS-7847, DA-69511, CS-0636208, methyl (1R,15S,17R,18R,19S,20S)-17,18-dihydroxy-3,13-diazapentacyclo[11.8.0.0(2),(1)?.0?,?.0(1)?,(2)?]henicosa-2(10),4,6,8-tetraene-19-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 85.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COC=O)[C@H][C@H]C[C@H]NC[C@H]6C[C@H][C@@H]%10O))O)))))CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 587.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-17,18-dihydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O4 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Inchi Key | MMVZFQGCDSDHSV-DOGZXOHNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 18-beta-hydroxy-3-epi-alpha-yohimbine, 18beta-hydroxy-3-epi-alpha-yohimbine |
| Esol Class | Soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | 18-Beta-hydroxy-3-epi-alpha-yohimbine |
| Exact Mass | 370.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.189 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 370.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O4/c1-27-21(26)18-14-9-16-19-13(12-4-2-3-5-15(12)22-19)6-7-23(16)10-11(14)8-17(24)20(18)25/h2-5,11,14,16-18,20,22,24-25H,6-10H2,1H3/t11-,14+,16-,17-,18+,20+/m1/s1 |
| Smiles | COC(=O)[C@H]1[C@H]2C[C@@H]3C4=C(CCN3C[C@H]2C[C@H]([C@@H]1O)O)C5=CC=CC=C5N4 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:ISBN:9788185042145