[5-(5-Benzoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate
PubChem CID: 11006401
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| Compound Synonyms | CHEMBL442648 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-benzoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 6.1 |
| Molecular Formula | C33H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YCVPZUVDLDIFOQ-UHFFFAOYSA-N |
| Fcsp3 | 0.1212121212121212 |
| Logs | -4.431 |
| Rotatable Bond Count | 11.0 |
| Logd | 3.694 |
| Compound Name | [5-(5-Benzoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.685338665116281 |
| Inchi | InChI=1S/C33H26O10/c1-37-22-16-15-21(17-23(22)42-32(35)19-11-7-5-8-12-19)28-31(40-4)27(34)26-24(41-28)18-25(38-2)29(39-3)30(26)43-33(36)20-13-9-6-10-14-20/h5-18H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)C4=CC=CC=C4)OC)OC(=O)C5=CC=CC=C5 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all