Erigeroflavanone
PubChem CID: 24850296
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| Compound Synonyms | erigeroflavanone, CHEMBL465526, methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxochromen-3-yl]acetate, methyl 2-((2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxochromen-3-yl)acetate, BDBM50251269, rel-(2R,3R)-3,5,7,3'',4''-pentahydroxy-2-methoxy-flavanone-3-acetic acid methyl ester, 1006384-37-7 |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 640.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | P07943 |
| Iupac Name | methyl 2-[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-2-methoxy-4-oxochromen-3-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.5 |
| Molecular Formula | C19H18O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPKRBBYQFOQJRL-RBUKOAKNSA-N |
| Fcsp3 | 0.2631578947368421 |
| Logs | -2.642 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.404 |
| Compound Name | Erigeroflavanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 406.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 406.09 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 406.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2490334965517245 |
| Inchi | InChI=1S/C19H18O10/c1-27-15(24)8-18(26)17(25)16-13(23)6-10(20)7-14(16)29-19(18,28-2)9-3-4-11(21)12(22)5-9/h3-7,20-23,26H,8H2,1-2H3/t18-,19+/m0/s1 |
| Smiles | COC(=O)C[C@@]1(C(=O)C2=C(C=C(C=C2O[C@@]1(C3=CC(=C(C=C3)O)O)OC)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erigeron Annuus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all