allo-Yohimbine
PubChem CID: 120716
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| Compound Synonyms | allo-Yohimbine, Alloyohimbine, Alloyohimbin, 522-94-1, 60AHA8MSG9, CHEBI:48567, Yohimban-16-carboxylic acid, 17-hydroxy-, methyl ester, (16-alpha,17-alpha,20-alpha)-, methyl 17alpha-hydroxy-20alpha-yohimban-16alpha-carboxylate, methyl (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylate, (16alpha,17alpha,20alpha)-17-hydroxyyohimban-16-carboxylic acid methyl ester, methyl (1S,15S,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, UNII-60AHA8MSG9, ALLO-YOHIMBINE [MI], SCHEMBL453033, CHEMBL1526082, DTXSID601317509, AKOS040750337, FS-7819, NCGC00025018-02, NCGC00025018-03, NCGC00025018-04, DA-70716, HY-136935, Q27121267, YOHIMBAN-16-CARBOXYLIC ACID, 17-HYDROXY-, METHYL ESTER, (16.ALPHA.,17.ALPHA.,20.ALPHA.)- |
|---|---|
| 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 | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P97697 |
| Iupac Name | methyl (1S,15S,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| 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 |
| Prediction Swissadme | 1.0 |
| Inchi Key | BLGXFZZNTVWLAY-FJDMERLMSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.77 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.762 |
| Synonyms | alloyohimbine |
| Esol Class | Moderately soluble |
| Functional Groups | CN(C)C, CO, COC(C)=O, c[nH]c |
| Compound Name | allo-Yohimbine |
| Prediction Hob Swissadme | 1.0 |
| 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 |
| Esol | -4.013943846153846 |
| 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-/m1/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 |
| Nring | 5.0 |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Tryptophan alkaloids |
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