Burttinol A
PubChem CID: 636508
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| Compound Synonyms | Burttinol A, 7,4'-Dihydroxy-2'-methoxy-6-(1'',1''-dimethylallyl)isoflav-3-ene, 6-(1,1-Dimethyl-allyl)-3-(4-hydroxy-2-methoxy-phenyl)-2H-chromen-7-ol, 2H-1-benzopyran-7-ol, 6-(1,1-dimethyl-2-propenyl)-3-(4-hydroxy-2-methoxyphenyl)-, 6-(1,1-dimethylprop-2-en-1-yl)-3-(4-hydroxy-2-methoxyphenyl)-2H-chromen-7-ol, 3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol, 461696-07-1 |
|---|---|
| Topological Polar Surface Area | 58.9 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 512.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(4-hydroxy-2-methoxyphenyl)-6-(2-methylbut-3-en-2-yl)-2H-chromen-7-ol |
| Prediction Hob | 1.0 |
| Xlogp | 4.6 |
| Molecular Formula | C21H22O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VJEUNRYOMSNQQE-UHFFFAOYSA-N |
| Fcsp3 | 0.238095238095238 |
| Logs | -4.848 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.99 |
| Compound Name | Burttinol A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.9524986 |
| Inchi | InChI=1S/C21H22O4/c1-5-21(2,3)17-9-13-8-14(12-25-19(13)11-18(17)23)16-7-6-15(22)10-20(16)24-4/h5-11,22-23H,1,12H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=C(C=C2C(=C1)C=C(CO2)C3=C(C=C(C=C3)O)OC)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Burttii (Plant) Rel Props:Source_db:cmaup_ingredients