beta-Yohimbine
PubChem CID: 3058605
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| Compound Synonyms | beta-Yohimbine, 549-84-8, Amsonin, Amsonine, 3O5A4HTP2B, Methyl (16alpha,17beta)-17-hydroxyyohimban-16-carboxylate, CHEMBL2079555, methyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, beta-Yohimbin, -Yohimbine, NSC-93133, EINECS 208-977-7, NSC 93133, (-)-beta-Yohimbine, .BETA.-YOHIMBIN, UNII-3O5A4HTP2B, SCHEMBL564078, (-)-.BETA.-YOHIMBINE, DTXSID701319089, HY-N2932, BDBM50407152, AKOS040761411, .BETA.-YOHIMBINE [EP IMPURITY], FS-10006, CS-0023546, NS00080687, YOHIMBINE HYDROCHLORIDE IMPURITY A [EP IMPURITY], (-)--Yohimbine, Amsonin, Amsonine, NSC 93133, -Yohimbin, METHYL 17.BETA.-HYDROXYYOHIMBAN-16.ALPHA.-CARBOXYLATE, Yohimban-16-alpha-carboxylic acid, 17-beta-hydroxy-, methyl ester, Yohimban-16alpha-carboxylic acid, 17beta-hydroxy-, methyl ester, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16alpha,17beta)-, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-alpha,17-beta)-, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16.alpha.,17.beta.)-, Methyl (1R,15R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.6 |
| 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 | COC=O)[C@H][C@H]O)CC[C@@H][C@@H]6C[C@@H]NC6)CCcc6[nH]cc5cccc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | C1CCC2CN3CCC4C5CCCCC5NC4C3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 555.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | methyl (1S,15R,18R,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H26N2O3 |
| Scaffold Graph Node Bond Level | c1ccc2c3c([nH]c2c1)C1CC2CCCCC2CN1CC3 |
| Inchi Key | BLGXFZZNTVWLAY-MQPLHJKPSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | beta-yohimbine, β-yohimbine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | beta-Yohimbine |
| Exact Mass | 354.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 354.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 354.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H26N2O3/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/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18+,19+/m0/s1 |
| Smiles | COC(=O)[C@H]1[C@@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)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 Alstonia Macrophylla (Plant) Rel Props:Reference:ISBN:9788172362089; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Reference:https://doi.org/10.1186/s12906-015-0683-7 - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279