[(2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] 4-hydroxybenzoate
PubChem CID: 163102585
Connections displayed (default: 10).
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| Topological Polar Surface Area | 175.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 789.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C27H26O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TXPZFODNQVHXLF-UJTAMASSSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -4.426 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.728 |
| Compound Name | [(2R,3S,4R,5S)-2-[[(2S)-2-(3,4-dihydroxyphenyl)-7-hydroxy-3,4-dihydro-2H-chromen-5-yl]oxy]-4,5-dihydroxyoxan-3-yl] 4-hydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.148 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 526.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.652689115789475 |
| Inchi | InChI=1S/C27H26O11/c28-15-4-1-13(2-5-15)26(34)38-25-24(33)20(32)12-35-27(25)37-23-11-16(29)10-22-17(23)6-8-21(36-22)14-3-7-18(30)19(31)9-14/h1-5,7,9-11,20-21,24-25,27-33H,6,8,12H2/t20-,21-,24+,25-,27+/m0/s1 |
| Smiles | C1CC2=C(C=C(C=C2O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)OC(=O)C4=CC=C(C=C4)O)O)O[C@@H]1C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Drimia Altissima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Raphanus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Thlaspi Arvense (Plant) Rel Props:Source_db:cmaup_ingredients