6-ethyl-4-hydroxy-5-methyl-3-[[(3S)-3,5,7-trihydroxy-2,2-dimethyl-8-[(2S)-2-methylbutanoyl]-3,4-dihydrochromen-6-yl]methyl]pyran-2-one
PubChem CID: 118723638
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| Compound Synonyms | CHEMBL3359526 |
|---|---|
| Topological Polar Surface Area | 134.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-ethyl-4-hydroxy-5-methyl-3-[[(3S)-3,5,7-trihydroxy-2,2-dimethyl-8-[(2S)-2-methylbutanoyl]-3,4-dihydrochromen-6-yl]methyl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C25H32O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MEDYWYRUBCUSBS-GTNSWQLSSA-N |
| Fcsp3 | 0.52 |
| Logs | -3.289 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.049 |
| Compound Name | 6-ethyl-4-hydroxy-5-methyl-3-[[(3S)-3,5,7-trihydroxy-2,2-dimethyl-8-[(2S)-2-methylbutanoyl]-3,4-dihydrochromen-6-yl]methyl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.21 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.231533509090911 |
| Inchi | InChI=1S/C25H32O8/c1-7-11(3)19(27)18-22(30)13(9-15-20(28)12(4)16(8-2)32-24(15)31)21(29)14-10-17(26)25(5,6)33-23(14)18/h11,17,26,28-30H,7-10H2,1-6H3/t11-,17-/m0/s1 |
| Smiles | CCC1=C(C(=C(C(=O)O1)CC2=C(C(=C3C(=C2O)C[C@@H](C(O3)(C)C)O)C(=O)[C@@H](C)CC)O)O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyrocline Satureioides (Plant) Rel Props:Source_db:cmaup_ingredients