[(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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID: 21676363
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| 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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C29H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QTZATSRJHQIPRH-KHDJEFMCSA-N |
| Fcsp3 | 0.2758620689655172 |
| Logs | -4.233 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.667 |
| 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] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 568.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.865770248780492 |
| Inchi | InChI=1S/C29H28O12/c30-16-11-24-17(4-7-23(39-24)15-3-6-19(32)21(34)10-15)25(12-16)40-29-28(27(37)22(35)13-38-29)41-26(36)8-2-14-1-5-18(31)20(33)9-14/h1-3,5-6,8-12,22-23,27-35,37H,4,7,13H2/b8-2+/t22-,23-,27+,28-,29+/m0/s1 |
| Smiles | C1CC2=C(C=C(C=C2O[C@@H]3[C@H]([C@@H]([C@H](CO3)O)O)OC(=O)/C=C/C4=CC(=C(C=C4)O)O)O)O[C@@H]1C5=CC(=C(C=C5)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 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