Rozex
PubChem CID: 5353923
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| Compound Synonyms | Anaprel, Recinnamine, Reserpinene, Reserpinin, Anapral, Rozex, Trimethoxycinnamoyl methyl reserpate, CHEMBL4748467, SCHEMBL24164175, SZLZWPPUNLXJEA-JXMROGBWSA-N, Methyl 18.beta.-hydroxy-11,17.alpha.-dimethoxy-3.beta.,20.alpha.-yohimban-16.beta.-carboxylate, 3-.beta.,20-.alpha.-Yohimban-16-.beta.-carboxylic acid, 18-.beta.-hydroxy-11,17-.alpha.-dimethoxy-,methyl ester, 3,4,5-trimethoxycinnamate, 3.beta.,20.alpha.-Yohimban-16.beta.-carboxylic acid, 18.beta.-hydroxy-11,17.alpha.-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate (ester), Benz(g)indolo(2,3-a)quinolizine-1-carboxylic acid, 1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydro-3-hydroxy-2,11-dimethoxy-, methyl ester, 3,4,5-trimethoxycinnamate, Methyl 11,17.alpha.-dimethoxy-18-([(2E)-3-(3,4,5-trimethoxyphenyl)-2-propenoyl]oxy)yohimban-16-carboxylate, (3.beta.,16.beta.,18.beta.,20.alpha.)- #, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propen-1-yl]oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.)-, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-[[(2E)-1-oxo-3-(3,4,5-trimethoxyphenyl)-2-propenyl]oxy]-, methyl ester, (3.beta.,16.beta.,17.alpha.,18.beta.,20.alpha.) |
|---|---|
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl 6,18-dimethoxy-17-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C35H42N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SZLZWPPUNLXJEA-JXMROGBWSA-N |
| Fcsp3 | 0.4857142857142857 |
| Logs | -4.777 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.447 |
| Compound Name | Rozex |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 634.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 634.289 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 634.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.106705547826088 |
| Inchi | InChI=1S/C35H42N2O9/c1-40-21-8-9-22-23-11-12-37-18-20-15-29(46-30(38)10-7-19-13-27(41-2)33(43-4)28(14-19)42-3)34(44-5)31(35(39)45-6)24(20)17-26(37)32(23)36-25(22)16-21/h7-10,13-14,16,20,24,26,29,31,34,36H,11-12,15,17-18H2,1-6H3/b10-7+ |
| Smiles | COC1C(CC2CN3CCC4=C(C3CC2C1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)/C=C/C6=CC(=C(C(=C6)OC)OC)OC |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Source_db:cmaup_ingredients