Patuletin 3-glucuronide
PubChem CID: 44259801
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| Compound Synonyms | Patuletin 3-glucuronide, LMPK12112911 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (2S,3S,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-methoxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.6 |
| Molecular Formula | C22H20O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VBYFRNFQCXODLK-RKOWQZNSSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -4.164 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.515 |
| Compound Name | Patuletin 3-glucuronide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.085 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.085 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 508.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.9908944888888893 |
| Inchi | InChI=1S/C22H20O14/c1-33-18-9(25)5-10-11(12(18)26)13(27)19(17(34-10)6-2-3-7(23)8(24)4-6)35-22-16(30)14(28)15(29)20(36-22)21(31)32/h2-5,14-16,20,22-26,28-30H,1H3,(H,31,32)/t14?,15-,16?,20-,22+/m0/s1 |
| Smiles | COC1=C(C2=C(C=C1O)OC(=C(C2=O)O[C@H]3C(C([C@@H]([C@H](O3)C(=O)O)O)O)O)C4=CC(=C(C=C4)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fagopyrum Esculentum (Plant) Rel Props:Source_db:cmaup_ingredients