[5-(5-Hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate
PubChem CID: 10928896
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| Compound Synonyms | CHEMBL462317 |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 790.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C26H22O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZOSSZDQPAOYKCU-UHFFFAOYSA-N |
| Fcsp3 | 0.1538461538461538 |
| Logs | -4.665 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.113 |
| Compound Name | [5-(5-Hydroxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 478.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 478.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 478.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.452551457142859 |
| Inchi | InChI=1S/C26H22O9/c1-30-16-11-10-15(12-17(16)35-26(29)14-8-6-5-7-9-14)23-25(33-4)22(28)20-18(34-23)13-19(31-2)24(32-3)21(20)27/h5-13,27H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)O)OC)OC(=O)C4=CC=CC=C4 |
| Nring | 4.0 |
| 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