[5-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] acetate
PubChem CID: 44575419
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| Compound Synonyms | CHEMBL476500 |
|---|---|
| Topological Polar Surface Area | 89.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | [5-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C22H22O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OKLNJBHIMGJZSP-UHFFFAOYSA-N |
| Fcsp3 | 0.2727272727272727 |
| Logs | -5.0 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.71 |
| Compound Name | [5-acetyloxy-7,8-dimethoxy-2-(4-methoxyphenyl)-4H-chromen-3-yl] acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 414.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 414.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 414.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.124042000000001 |
| Inchi | InChI=1S/C22H22O8/c1-12(23)28-17-11-18(26-4)22(27-5)21-16(17)10-19(29-13(2)24)20(30-21)14-6-8-15(25-3)9-7-14/h6-9,11H,10H2,1-5H3 |
| Smiles | CC(=O)OC1=C(OC2=C(C1)C(=CC(=C2OC)OC)OC(=O)C)C3=CC=C(C=C3)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Zanthoxylum Integrifoliolum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all