(2S)-5,7-dihydroxy-2-[8-hydroxy-2-(hydroxymethyl)-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one
PubChem CID: 44589107
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL458937, BDBM50274832, (2S)-5,7,8''-trihydroxy-2''-(hydroxymethyl)-2''-methyl-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 607.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-5,7-dihydroxy-2-[8-hydroxy-2-(hydroxymethyl)-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C20H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PNMOOGSNXGIKSQ-DJZRFWRSSA-N |
| Fcsp3 | 0.25 |
| Logs | -4.322 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.483 |
| Compound Name | (2S)-5,7-dihydroxy-2-[8-hydroxy-2-(hydroxymethyl)-2-methylchromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7569022888888894 |
| Inchi | InChI=1S/C20H18O7/c1-20(9-21)3-2-10-4-11(5-15(25)19(10)27-20)16-8-14(24)18-13(23)6-12(22)7-17(18)26-16/h2-7,16,21-23,25H,8-9H2,1H3/t16-,20?/m0/s1 |
| Smiles | CC1(C=CC2=C(O1)C(=CC(=C2)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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