1-[6-[(3-Acetyl-4-hydroxy-2,6-dimethoxy-5-methylphenyl)methyl]-7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl]-2-methylpropan-1-one
PubChem CID: 44559787
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| Compound Synonyms | CHEMBL470675 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 822.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-[6-[(3-acetyl-4-hydroxy-2,6-dimethoxy-5-methylphenyl)methyl]-7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl]-2-methylpropan-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.8 |
| Molecular Formula | C28H34O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CAQDSQTXEOMFOO-UHFFFAOYSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -3.552 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.65 |
| Compound Name | 1-[6-[(3-Acetyl-4-hydroxy-2,6-dimethoxy-5-methylphenyl)methyl]-7-hydroxy-5-methoxy-2,2-dimethylchromen-8-yl]-2-methylpropan-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.225 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 498.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.335313066666669 |
| Inchi | InChI=1S/C28H34O8/c1-13(2)21(30)20-23(32)17(25(34-8)16-10-11-28(5,6)36-27(16)20)12-18-24(33-7)14(3)22(31)19(15(4)29)26(18)35-9/h10-11,13,31-32H,12H2,1-9H3 |
| Smiles | CC1=C(C(=C(C(=C1OC)CC2=C(C3=C(C(=C2O)C(=O)C(C)C)OC(C=C3)(C)C)OC)OC)C(=O)C)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Mallotus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients