Diplotrin A
PubChem CID: 54672084
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| Compound Synonyms | Diplotrin A, CHEBI:69447, CHEMBL1910867, DTXSID301148672, 2',5'-dihydroxy-3,7,8,4'-tetramethoxyflavone, Q27137783, 2-(2,5-Dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one, 2-(2,5-dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one, 1332481-38-5 |
|---|---|
| Topological Polar Surface Area | 104.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 576.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(2,5-dihydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C19H18O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SLQULBLJRHRPIS-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.039 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.523 |
| Compound Name | Diplotrin A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 374.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.1 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 374.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5168575185185196 |
| Inchi | InChI=1S/C19H18O8/c1-23-13-6-5-9-15(22)19(26-4)17(27-16(9)18(13)25-3)10-7-12(21)14(24-2)8-11(10)20/h5-8,20-21H,1-4H3 |
| Smiles | COC1=C(C2=C(C=C1)C(=O)C(=C(O2)C3=CC(=C(C=C3O)OC)O)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mimosa Diplotricha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all