Brandisianin B
PubChem CID: 24763481
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| Compound Synonyms | brandisianin B, (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-prop-1-en-2-yl-8,9-dihydrofuro(2,3-h)chromen-4-one, (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one, CHEMBL251258, 1004319-38-3 |
|---|---|
| Topological Polar Surface Area | 94.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 689.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (8R)-5-hydroxy-3-(4-hydroxy-2,5-dimethoxyphenyl)-8-prop-1-en-2-yl-8,9-dihydrofuro[2,3-h]chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.3 |
| Molecular Formula | C22H20O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VIMHZMOJYABXJB-MRXNPFEDSA-N |
| Fcsp3 | 0.2272727272727272 |
| Logs | -4.455 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.922 |
| Compound Name | Brandisianin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 396.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 396.121 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 396.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.634324862068966 |
| Inchi | InChI=1S/C22H20O7/c1-10(2)16-6-12-18(29-16)8-15(24)20-21(25)13(9-28-22(12)20)11-5-19(27-4)14(23)7-17(11)26-3/h5,7-9,16,23-24H,1,6H2,2-4H3/t16-/m1/s1 |
| Smiles | CC(=C)[C@H]1CC2=C(O1)C=C(C3=C2OC=C(C3=O)C4=CC(=C(C=C4OC)O)OC)O |
| Nring | 4.0 |
| 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