Brandisianin E
PubChem CID: 24763560
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| Compound Synonyms | brandisianin E, 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-((E)-4-hydroxy-3-methylbut-2-enyl)chromen-4-one, 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one, CHEMBL250889, 1004319-41-8 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 674.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.3 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NQIJCWMTBNAWNQ-NYYWCZLTSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.811 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.528 |
| Compound Name | Brandisianin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.9830086666666675 |
| Inchi | InChI=1S/C22H22O8/c1-11(9-23)4-5-12-15(24)7-17(26)20-21(27)14(10-30-22(12)20)13-6-19(29-3)16(25)8-18(13)28-2/h4,6-8,10,23-26H,5,9H2,1-3H3/b11-4+ |
| Smiles | C/C(=C\CC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3OC)O)OC)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all