Diplotrin B
PubChem CID: 54669843
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| Compound Synonyms | Diplotrin B, CHEBI:69448, CHEMBL1910868, DTXSID001159777, 3'-hydroxy-3,7,8,4'-tetramethoxyflavone, Q27137784, 2-(3-hydroxy-4-methoxyphenyl)-3,7,8-trimethoxy-4H-chromen-4-one, 2-(3-Hydroxy-4-methoxyphenyl)-3,7,8-trimethoxy-4H-1-benzopyran-4-one, 1332481-39-6 |
|---|---|
| Topological Polar Surface Area | 83.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 546.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(3-hydroxy-4-methoxyphenyl)-3,7,8-trimethoxychromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.9 |
| Molecular Formula | C19H18O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKCKGXKRQSDPEV-UHFFFAOYSA-N |
| Fcsp3 | 0.2105263157894736 |
| Logs | -4.463 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.783 |
| Compound Name | Diplotrin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 358.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 358.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 358.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.661329815384616 |
| Inchi | InChI=1S/C19H18O7/c1-22-13-7-5-10(9-12(13)20)16-19(25-4)15(21)11-6-8-14(23-2)18(24-3)17(11)26-16/h5-9,20H,1-4H3 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C(=C(C=C3)OC)OC)OC)O |
| 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