(7R,8R)-8-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one
PubChem CID: 145958432
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| Compound Synonyms | CHEMBL4161293, BDBM50278900 |
|---|---|
| Topological Polar Surface Area | 137.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 713.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (7R,8R)-8-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob | 0.0 |
| Target Id | NPT279 |
| Xlogp | 3.5 |
| Molecular Formula | C25H30O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XMDAPSLOCAIMAG-YGHPRADISA-N |
| Fcsp3 | 0.48 |
| Logs | -3.956 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.274 |
| Compound Name | (7R,8R)-8-(3,4-dihydroxyphenyl)-5,7-dihydroxy-2-(4-hydroxy-4-methylpentyl)-2-methyl-3,4,7,8-tetrahydropyrano[3,2-g]chromen-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 458.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 458.194 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 458.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.801634309090911 |
| Inchi | InChI=1S/C25H30O8/c1-24(2,31)8-4-9-25(3)10-7-14-17(33-25)12-18-19(20(14)28)21(29)22(30)23(32-18)13-5-6-15(26)16(27)11-13/h5-6,11-12,22-23,26-28,30-31H,4,7-10H2,1-3H3/t22-,23+,25?/m0/s1 |
| Smiles | CC1(CCC2=C(C3=C(C=C2O1)O[C@@H]([C@H](C3=O)O)C4=CC(=C(C=C4)O)O)O)CCCC(C)(C)O |
| 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