Rescinnamidine
PubChem CID: 184180
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Rescinnamidine, 110222-52-1, Methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, Reserpic acid, methyl ester, 3,4,5-trimethoxyhydrocinnamate, Benz(g)indolo(2,3-a)quinolizine, yohimban-16-carboxylic acid deriv, Yohimban-16-carboxylic acid, 11,17-dimethoxy-18-(1-oxo-3-(3,4,5-trimethoxyphenyl)propoxy)-, methyl ester, (3beta,16beta,17alpha,18beta,20alpha), methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-(3-(3,4,5-trimethoxyphenyl)propanoyloxy)-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate, 2',3'-Dihydrorescinnamine, DTXSID40911545, AKOS040753729, methyl (1S,2R,3R,4aS,13bR,14aS)-2,11-dimethoxy-3-((3-(3,4,5-trimethoxyphenyl)propanoyl)oxy)-1,2,3,4,4a,5,7,8,13,13b,14,14a-dodecahydroindolo[2',3':3,4]pyrido[1,2-b]isoquinoline-1-carboxylate, methyl (3beta,16beta,17alpha,18beta,20alpha)-11,17-dimethoxy-18-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}yohimban-16-carboxylate, methyl 11,17-dimethoxy-18-{[3-(3,4,5-trimethoxyphenyl)propanoyl]oxy}yohimban-16-carboxylate |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 118.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)CC1CCC2CC3C(CCC4C5CCCCC5CC34)CC2C1 |
| Np Classifier Class | Yohimbine-like alkaloids |
| Deep Smiles | COcccccc6)[nH]cc5CCN[C@@H]6C[C@H][C@@H]C6)C[C@H][C@@H][C@H]6C=O)OC))))OC)))OC=O)CCcccOC))ccc6)OC)))OC |
| Heavy Atom Count | 46.0 |
| Classyfire Class | Yohimbine alkaloids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)OC1CCC2CC3C4NC5CCCCC5C4CCN3CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl (1R,15S,17R,18R,19S,20S)-6,18-dimethoxy-17-[3-(3,4,5-trimethoxyphenyl)propanoyloxy]-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate |
| Prediction Hob | 1.0 |
| Veber Rule | False |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C35H44N2O9 |
| Scaffold Graph Node Bond Level | O=C(CCc1ccccc1)OC1CCC2CC3c4[nH]c5ccccc5c4CCN3CC2C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYYLUPQQQNZLDO-LAFLMMDJSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.5428571428571428 |
| Logs | -4.444 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.81 |
| Synonyms | rescinnamidine |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CN(C)C, COC, COC(C)=O, cOC, c[nH]c |
| Compound Name | Rescinnamidine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 636.305 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 636.305 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 636.7 |
| 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 |
| Esol | -5.927204747826088 |
| Inchi | InChI=1S/C35H44N2O9/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/h8-9,13-14,16,20,24,26,29,31,34,36H,7,10-12,15,17-18H2,1-6H3/t20-,24+,26-,29-,31+,34+/m1/s1 |
| Smiles | CO[C@H]1[C@@H](C[C@@H]2CN3CCC4=C([C@H]3C[C@@H]2[C@@H]1C(=O)OC)NC5=C4C=CC(=C5)OC)OC(=O)CCC6=CC(=C(C(=C6)OC)OC)OC |
| Nring | 6.0 |
| 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 Rauvolfia Canescens (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Rauvolfia Densiflora (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Rauvolfia Hookeri (Plant) Rel Props:Reference: - 4. Outgoing r'ship
FOUND_INto/from Rauvolfia Micrantha (Plant) Rel Props:Reference: - 5. Outgoing r'ship
FOUND_INto/from Rauvolfia Pentina (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Rauvolfia Salicifolia (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Rauvolfia Sumatrana (Plant) Rel Props:Reference: - 9. Outgoing r'ship
FOUND_INto/from Rauvolfia Tetraphylla (Plant) Rel Props:Reference: - 10. Outgoing r'ship
FOUND_INto/from Rauvolfia Verticillata (Plant) Rel Props:Reference: - 11. Outgoing r'ship
FOUND_INto/from Rauvolfia Vomitoria (Plant) Rel Props:Reference: - 12. Outgoing r'ship
FOUND_INto/from Rauvolfia Yunnanensis (Plant) Rel Props:Reference: