Puroverine
PubChem CID: 4974
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| Compound Synonyms | Protoveratrine, Puroverine, 143-57-7, DTXSID20861817, HYTGGNIMZXFORS-UHFFFAOYSA-N, NS00079445, 6,7-bis(acetyloxy)-4,14,16,20-tetrahydroxy-15-[(2-methylbutanoyl)oxy]-4,9-epoxycevan-3-yl 2-hydroxy-2-methylbutanoate, Cevane-3,4,6,7,14,15,16,20-octol, 4,9-epoxy-, 6,7-diacetate 3-(2-hydroxy-2-methylbutanoate) 15-(2-methylbutanoate), [3.beta.(S),4.alpha.,6.alpha.,7.alpha.,15alp, Cevane-3.beta.,4.beta.,6.alpha.,7.alpha.,14,15.alpha.,16.beta.,20-octol, 4,9-epoxy-, 6,7-diacetate 3-((+)-2-hydroxy-2-methylbutyrate) 15-((-)-2-methylbutyrate) |
|---|---|
| Topological Polar Surface Area | 219.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 56.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1630.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [16,17-diacetyloxy-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-(2-methylbutanoyloxy)-24-oxa-4-azaheptacyclo[12.12.0.02,11.04,9.015,25.018,23.019,25]hexacosan-22-yl] 2-hydroxy-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Class | Organooxygen compounds |
| Xlogp | 2.1 |
| Superclass | Organic oxygen compounds |
| Subclass | Carbonyl compounds |
| Molecular Formula | C41H63NO14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HYTGGNIMZXFORS-UHFFFAOYSA-N |
| Fcsp3 | 0.902439024390244 |
| Logs | -3.669 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.075 |
| Synonyms | 16,17-Bis(acetyloxy)-10,12,14,23-tetrahydroxy-6,10,19-trimethyl-13-[(2-methylbutanoyl)oxy]-24-oxa-4-azaheptacyclo[12.12.0.0,.0,.0,.0,.0,]hexacosan-22-yl 2-hydroxy-2-methylbutanoic acid, Cryptenamine, Neoprotoveratrin, Protalba, Protoveratrine a, Protoveratrines, Protoverin, Tensatrin, Veralba, Veratetrin |
| Compound Name | Puroverine |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 793.425 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 793.425 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 793.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 19.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Esol | -5.318677600000002 |
| Inchi | InChI=1S/C41H63NO14/c1-10-20(4)34(46)55-33-28(45)27-23(18-42-17-19(3)12-13-25(42)38(27,9)49)24-16-39-32(40(24,33)50)30(53-22(6)44)29(52-21(5)43)31-36(39,7)15-14-26(41(31,51)56-39)54-35(47)37(8,48)11-2/h19-20,23-33,45,48-51H,10-18H2,1-9H3 |
| Smiles | CCC(C)C(=O)OC1C(C2C(CN3CC(CCC3C2(C)O)C)C4C1(C5C(C(C6C7(C5(C4)OC6(C(CC7)OC(=O)C(C)(CC)O)O)C)OC(=O)C)OC(=O)C)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Alkyl-phenylketones |
- 1. Outgoing r'ship
FOUND_INto/from Veratrum Nigrum (Plant) Rel Props:Source_db:cmaup_ingredients