(2S)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one
PubChem CID: 44589106
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| Compound Synonyms | CHEMBL458936, BDBM50274831, (S)-5,7,8''-trihydroxy-2'',2''-dimethyl-5''-(3-methylbut-2-enyl)-2,6''-bichroman-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 738.0 |
| 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-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT178 |
| Xlogp | 5.2 |
| Molecular Formula | C25H26O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DOHUWPORVBGXGM-NRFANRHFSA-N |
| Fcsp3 | 0.32 |
| Logs | -3.167 |
| Rotatable Bond Count | 3.0 |
| Logd | 4.298 |
| Compound Name | (2S)-5,7-dihydroxy-2-[8-hydroxy-2,2-dimethyl-5-(3-methylbut-2-enyl)chromen-6-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 422.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 422.173 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 422.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.849009012903226 |
| Inchi | InChI=1S/C25H26O6/c1-13(2)5-6-15-16-7-8-25(3,4)31-24(16)20(29)11-17(15)21-12-19(28)23-18(27)9-14(26)10-22(23)30-21/h5,7-11,21,26-27,29H,6,12H2,1-4H3/t21-/m0/s1 |
| Smiles | CC(=CCC1=C2C=CC(OC2=C(C=C1[C@@H]3CC(=O)C4=C(C=C(C=C4O3)O)O)O)(C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Abyssinica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all