Brandisianin C
PubChem CID: 24763482
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| Compound Synonyms | brandisianin C, CHEMBL403122, 5,7-dihydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one, 1004319-39-4 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 654.0 |
| 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-(3-methylbut-2-enyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Molecular Formula | C22H22O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIJHLDLKJBWHOF-UHFFFAOYSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -3.336 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.929 |
| Compound Name | Brandisianin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 398.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 398.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 398.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.750924062068966 |
| Inchi | InChI=1S/C22H22O7/c1-11(2)5-6-12-15(23)8-17(25)20-21(26)14(10-29-22(12)20)13-7-19(28-4)16(24)9-18(13)27-3/h5,7-10,23-25H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=CO2)C3=CC(=C(C=C3OC)O)OC)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Millettia Brandisiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all