(7R,8R)-5,7-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one
PubChem CID: 122178780
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| Compound Synonyms | CHEMBL3581345 |
|---|---|
| Topological Polar Surface Area | 105.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 775.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,8R)-5,7-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 1.0 |
| Xlogp | 5.0 |
| Molecular Formula | C26H28O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KQYSCOBBQXGSPJ-LHJLODMPSA-N |
| Fcsp3 | 0.3461538461538461 |
| Logs | -3.351 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.265 |
| Compound Name | (7R,8R)-5,7-dihydroxy-8-(4-hydroxy-3-methoxyphenyl)-2-methyl-2-(4-methylpent-3-enyl)-7,8-dihydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.184 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.184 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.7598095090909105 |
| Inchi | InChI=1S/C26H28O7/c1-14(2)6-5-10-26(3)11-9-16-18(33-26)13-20-21(22(16)28)23(29)24(30)25(32-20)15-7-8-17(27)19(12-15)31-4/h6-9,11-13,24-25,27-28,30H,5,10H2,1-4H3/t24-,25+,26?/m0/s1 |
| Smiles | CC(=CCCC1(C=CC2=C(C3=C(C=C2O1)O[C@@H]([C@H](C3=O)O)C4=CC(=C(C=C4)O)OC)O)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients