3-[5-[(E,1R)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enyl]-2,4-dihydroxyphenyl]-5-hydroxy-7-methoxychromen-4-one
PubChem CID: 155545025
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| Compound Synonyms | CHEMBL4528855 |
|---|---|
| Topological Polar Surface Area | 135.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 959.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 3-[5-[(E,1R)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enyl]-2,4-dihydroxyphenyl]-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.2 |
| Molecular Formula | C33H28O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JOVOCEPXWBONJK-FLVSMNSFSA-N |
| Fcsp3 | 0.1212121212121212 |
| Logs | -3.646 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.418 |
| Compound Name | 3-[5-[(E,1R)-1-(2,4-dimethoxyphenyl)-3-(4-hydroxyphenyl)prop-2-enyl]-2,4-dihydroxyphenyl]-5-hydroxy-7-methoxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 568.173 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 568.173 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 568.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.764016933333335 |
| Inchi | InChI=1S/C33H28O9/c1-39-20-9-11-23(30(13-20)41-3)22(10-6-18-4-7-19(34)8-5-18)24-15-25(28(36)16-27(24)35)26-17-42-31-14-21(40-2)12-29(37)32(31)33(26)38/h4-17,22,34-37H,1-3H3/b10-6+/t22-/m0/s1 |
| Smiles | COC1=CC(=C(C=C1)[C@H](/C=C/C2=CC=C(C=C2)O)C3=C(C=C(C(=C3)C4=COC5=CC(=CC(=C5C4=O)O)OC)O)O)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Caragana Jubata (Plant) Rel Props:Source_db:cmaup_ingredients