(2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one
PubChem CID: 145981109
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| Compound Synonyms | CHEMBL4282872 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6-methyl-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C18H18O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | IYLCCOVXUHFVHP-AWEZNQCLSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -3.904 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.682 |
| Compound Name | (2S)-2-(3,5-dihydroxy-4-methoxyphenyl)-5-hydroxy-7-methoxy-6-methyl-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 | -3.8454770000000003 |
| Inchi | InChI=1S/C18H18O7/c1-8-13(23-2)7-15-16(17(8)22)10(19)6-14(25-15)9-4-11(20)18(24-3)12(21)5-9/h4-5,7,14,20-22H,6H2,1-3H3/t14-/m0/s1 |
| Smiles | CC1=C(C=C2C(=C1O)C(=O)C[C@H](O2)C3=CC(=C(C(=C3)O)OC)O)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpha Glomerata (Plant) Rel Props:Source_db:cmaup_ingredients