(2S)-5,7-dihydroxy-2-[2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one
PubChem CID: 25147600
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL515537, BDBM50274833, (2S)-5,7-dihydroxy-2''-(hydroxymethyl)-8''-methoxy-2''-methyl-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 622.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 2.6 |
| Molecular Formula | C21H20O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DNWBCRWFRVKNFW-BJQOMGFOSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.325 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.632 |
| Compound Name | (2S)-5,7-dihydroxy-2-[2-(hydroxymethyl)-8-methoxy-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 384.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 384.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 384.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.974023657142858 |
| Inchi | InChI=1S/C21H20O7/c1-21(10-22)4-3-11-5-12(6-18(26-2)20(11)28-21)16-9-15(25)19-14(24)7-13(23)8-17(19)27-16/h3-8,16,22-24H,9-10H2,1-2H3/t16-,21?/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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