Vanilloyl Calleryanin
PubChem CID: 5315170
Connections displayed (default: 10).
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| Compound Synonyms | vanilloylcalleryanin, Vanilloyl calleryanin, CHEMBL515507, BDBM50478411 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 604.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P10253 |
| Iupac Name | [3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C21H24O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AWNIZJLTUVSVCI-GQUPQBGVSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -2.779 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.575 |
| Compound Name | Vanilloyl Calleryanin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.132 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.132 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 452.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6275544000000006 |
| Inchi | InChI=1S/C21H24O11/c1-29-15-7-11(3-4-12(15)23)20(28)30-9-10-2-5-14(13(24)6-10)31-21-19(27)18(26)17(25)16(8-22)32-21/h2-7,16-19,21-27H,8-9H2,1H3/t16-,17-,18+,19-,21-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)OCC2=CC(=C(C=C2)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pyrus Calleryana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all