(S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8-(3-hydroxy-3-methylbutyl)chroman-4-one
PubChem CID: 44419447
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| Compound Synonyms | CHEMBL218550, BDBM50193720, (S)-5,7,7''-trihydroxy-8-(3-hydroxy-3-methylbutyl)-2'',2''-dimethyl-2,6''-bichroman-4-one, (S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8-(3-hydroxy-3-methylbutyl)chroman-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 | 732.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | P35610, O75908 |
| Iupac Name | (2S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethylchromen-6-yl)-8-(3-hydroxy-3-methylbutyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT1214, NPT2584 |
| Xlogp | 3.9 |
| Molecular Formula | C25H28O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YRFONVUVHGLFMJ-NRFANRHFSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.693 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.471 |
| Compound Name | (S)-5,7-dihydroxy-2-(7-hydroxy-2,2-dimethyl-2H-chromen-6-yl)-8-(3-hydroxy-3-methylbutyl)chroman-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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.016350400000001 |
| Inchi | InChI=1S/C25H28O7/c1-24(2,30)7-6-14-16(26)10-18(28)22-19(29)12-21(31-23(14)22)15-9-13-5-8-25(3,4)32-20(13)11-17(15)27/h5,8-11,21,26-28,30H,6-7,12H2,1-4H3/t21-/m0/s1 |
| Smiles | CC1(C=CC2=CC(=C(C=C2O1)O)[C@@H]3CC(=O)C4=C(C=C(C(=C4O3)CCC(C)(C)O)O)O)C |
| Nring | 4.0 |
| 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