[2-Methoxy-5-(3,6,7-trimethoxy-4-oxo-5-propanoyloxychromen-2-yl)phenyl] propanoate
PubChem CID: 10961939
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| Compound Synonyms | CHEMBL518205 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 808.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-methoxy-5-(3,6,7-trimethoxy-4-oxo-5-propanoyloxychromen-2-yl)phenyl] propanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.7 |
| Molecular Formula | C25H26O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XSZOOYSZBJIXTE-UHFFFAOYSA-N |
| Fcsp3 | 0.32 |
| Logs | -5.38 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.88 |
| Compound Name | [2-Methoxy-5-(3,6,7-trimethoxy-4-oxo-5-propanoyloxychromen-2-yl)phenyl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.153 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4466183142857165 |
| Inchi | InChI=1S/C25H26O10/c1-7-18(26)33-15-11-13(9-10-14(15)29-3)22-25(32-6)21(28)20-16(34-22)12-17(30-4)23(31-5)24(20)35-19(27)8-2/h9-12H,7-8H2,1-6H3 |
| Smiles | CCC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)CC)OC)OC |
| Nring | 3.0 |
| 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