(2R)-5-hydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-8-(4-hydroxyphenyl)-2-methylpyrano[3,2-g]chromen-6-one
PubChem CID: 134134966
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| Compound Synonyms | CHEMBL3906080 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2R)-5-hydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-8-(4-hydroxyphenyl)-2-methylpyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 4.9 |
| Molecular Formula | C25H24O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUBARENMFIYPEK-LYIYLXCWSA-N |
| Fcsp3 | 0.24 |
| Logs | -3.748 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.979 |
| Compound Name | (2R)-5-hydroxy-2-(3-hydroxy-4-methylpent-4-enyl)-8-(4-hydroxyphenyl)-2-methylpyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 420.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 420.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 420.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.094393683870968 |
| Inchi | InChI=1S/C25H24O6/c1-14(2)18(27)9-11-25(3)10-8-17-21(31-25)13-22-23(24(17)29)19(28)12-20(30-22)15-4-6-16(26)7-5-15/h4-8,10,12-13,18,26-27,29H,1,9,11H2,2-3H3/t18?,25-/m0/s1 |
| Smiles | CC(=C)C(CC[C@@]1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Australis (Plant) Rel Props:Source_db:cmaup_ingredients