(2S)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 145992437
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| Compound Synonyms | CHEMBL4286258 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 499.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C20H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | XHAKQEHZYZWRLL-KRWDZBQOSA-N |
| Fcsp3 | 0.35 |
| Logs | -3.972 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.561 |
| Compound Name | (2S)-5,7-dihydroxy-8-(3-hydroxy-3-methylbutyl)-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 358.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 358.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.073656461538461 |
| Inchi | InChI=1S/C20H22O6/c1-20(2,25)8-7-13-14(22)9-15(23)18-16(24)10-17(26-19(13)18)11-3-5-12(21)6-4-11/h3-6,9,17,21-23,25H,7-8,10H2,1-2H3/t17-/m0/s1 |
| Smiles | CC(C)(CCC1=C2C(=C(C=C1O)O)C(=O)C[C@H](O2)C3=CC=C(C=C3)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients