Dioflorin
PubChem CID: 177421
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| Compound Synonyms | Dioflorin, 204127-54-8, (2R)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-6-(3-methylbut-2-enyl)chroman-4-one, DTXSID70174363, (2R)-5,7,2'-Trihydroxy-8-methoxy-6-prenylflavanone, DTXCID5096854, (R)-5,7-Dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-6-(3-methylbut-2-en-1-yl)chroman-4-one, (2R)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-6-(3-methylbut-2-en-1-yl)-3,4-dihydro-2H-1-benzopyran-4-one, LMPK12140642, (2R)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 557.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5,7-dihydroxy-2-(2-hydroxyphenyl)-8-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C21H22O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWICVFARTYFNMY-MRXNPFEDSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -3.717 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.765 |
| Compound Name | Dioflorin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 370.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.904075088888889 |
| Inchi | InChI=1S/C21H22O6/c1-11(2)8-9-13-18(24)17-15(23)10-16(12-6-4-5-7-14(12)22)27-20(17)21(26-3)19(13)25/h4-8,16,22,24-25H,9-10H2,1-3H3/t16-/m1/s1 |
| Smiles | CC(=CCC1=C(C2=C(C(=C1O)OC)O[C@H](CC2=O)C3=CC=CC=C3O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dioclea Grandiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Protea Mellifera (Plant) Rel Props:Source_db:cmaup_ingredients