[(2R,3R)-2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate
PubChem CID: 163192911
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 166.0 |
|---|---|
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 664.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.9 |
| Molecular Formula | C23H20O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BHRUNXQNECFIPT-TZIWHRDSSA-N |
| Fcsp3 | 0.1739130434782608 |
| Logs | -4.194 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.883 |
| Compound Name | [(2R,3R)-2-(3,4-dihydroxyphenyl)-6,8-dihydroxy-3,4-dihydro-2H-chromen-3-yl] 3,5-dihydroxy-4-methoxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 456.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.106 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 456.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.576634963636364 |
| Inchi | InChI=1S/C23H20O10/c1-31-22-16(27)6-12(7-17(22)28)23(30)32-19-8-11-4-13(24)9-18(29)20(11)33-21(19)10-2-3-14(25)15(26)5-10/h2-7,9,19,21,24-29H,8H2,1H3/t19-,21-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1O)C(=O)O[C@@H]2CC3=C(C(=CC(=C3)O)O)O[C@@H]2C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hymenocallis Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients