(2S)-2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one
PubChem CID: 44589218
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL458619, BDBM50274942, (2S)-3'',4'',5,7-tetrahydroxy-2'',2''-dimethyl-8''-(3-methylbut-2-enyl)-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 730.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P18031 |
| Iupac Name | (2S)-2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 3.6 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KYGXFLIBLYFPAZ-HRRASNIPSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.247 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.289 |
| Compound Name | (2S)-2-[3,4-dihydroxy-2,2-dimethyl-8-(3-methylbut-2-enyl)-3,4-dihydrochromen-6-yl]-5,7-dihydroxy-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 440.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 440.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 440.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.8996504000000005 |
| Inchi | InChI=1S/C25H28O7/c1-12(2)5-6-13-7-14(8-16-22(29)24(30)25(3,4)32-23(13)16)19-11-18(28)21-17(27)9-15(26)10-20(21)31-19/h5,7-10,19,22,24,26-27,29-30H,6,11H2,1-4H3/t19-,22?,24?/m0/s1 |
| Smiles | CC(=CCC1=C2C(=CC(=C1)[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)C(C(C(O2)(C)C)O)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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