Raucaffricine
PubChem CID: 5280486
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Raucaffricine, CHEBI:17400, (16S,17R,19E)-21alpha-(beta-D-glucopyranosyloxy)-1,2-didehydro-2,7-dihydro-7beta,17-cyclosarpagan-17-yl acetate, 31282-07-2, ((1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-8,15-diazahexacyclo(14.2.1.01,9.02,7.010,15.012,17)nonadeca-2,4,6,8-tetraen-18-yl) acetate, [(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate, Vomilenine b-D-glucoside, Vomilenine I2-D-glucoside, SCHEMBL1782238, FS-9319, Q27102379 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1R,10S,12R,13E,14R,16S,18R)-13-ethylidene-14-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-8,15-diazahexacyclo[14.2.1.01,9.02,7.010,15.012,17]nonadeca-2,4,6,8-tetraen-18-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C27H32N2O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OSJPGOJPRNTSHP-ICYIRATMSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -0.405 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.686 |
| Compound Name | Raucaffricine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.216 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.681865800000002 |
| Inchi | InChI=1S/C27H32N2O8/c1-3-12-13-8-16-23-27(14-6-4-5-7-15(14)28-23)9-17(19(13)24(27)35-11(2)31)29(16)25(12)37-26-22(34)21(33)20(32)18(10-30)36-26/h3-7,13,16-22,24-26,30,32-34H,8-10H2,1-2H3/b12-3+/t13-,16-,17-,18+,19?,20+,21-,22+,24+,25+,26-,27+/m0/s1 |
| Smiles | C/C=C/1\[C@@H]2C[C@H]3C4=NC5=CC=CC=C5[C@]46C[C@@H](C2[C@H]6OC(=O)C)N3[C@@H]1O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O |
| Nring | 1.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rauvolfia Serpentina (Plant) Rel Props:Source_db:cmaup_ingredients