(S)-2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chroman-4-one
PubChem CID: 44419446
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| Compound Synonyms | CHEMBL218741, BDBM50193723, (S)-2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chroman-4-one |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 692.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O75908, P00591 |
| Iupac Name | (2S)-2-[2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl]-5,7-dihydroxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Target Id | NPT2584 |
| Xlogp | 5.9 |
| Molecular Formula | C25H28O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLHAGJGNSIEVFB-QFIPXVFZSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.212 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.53 |
| Compound Name | (S)-2-(2,4-dihydroxy-5-(3-methylbut-2-enyl)phenyl)-5,7-dihydroxy-6-(3-methylbut-2-enyl)chroman-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.189 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.189 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.139008212903226 |
| Inchi | InChI=1S/C25H28O6/c1-13(2)5-7-15-9-17(19(27)10-18(15)26)22-12-21(29)24-23(31-22)11-20(28)16(25(24)30)8-6-14(3)4/h5-6,9-11,22,26-28,30H,7-8,12H2,1-4H3/t22-/m0/s1 |
| Smiles | CC(=CCC1=CC(=C(C=C1O)O)[C@@H]2CC(=O)C3=C(O2)C=C(C(=C3O)CC=C(C)C)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cudrania Tricuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all