2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one
PubChem CID: 122179245
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| Compound Synonyms | CHEMBL3581977, BDBM50498275 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 486.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B4URF0 |
| Iupac Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DRQZIAVCTWOZQN-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.553 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.09 |
| Compound Name | 2-(3,5-Dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-6,8-dimethyl-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 346.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.105 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 346.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.9366770000000004 |
| Inchi | InChI=1S/C18H18O7/c1-7-15(22)8(2)17-14(16(7)23)10(19)6-13(25-17)9-4-11(20)18(24-3)12(21)5-9/h4-5,13,20-23H,6H2,1-3H3 |
| Smiles | CC1=C(C(=C2C(=C1O)C(=O)CC(O2)C3=CC(=C(C(=C3)O)OC)O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Matteuccia Struthiopteris (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all