(2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one
PubChem CID: 11590336
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| Compound Synonyms | CHEMBL4171240, SCHEMBL16105871, SCHEMBL16105873, BDBM50278911 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 675.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Target Id | NPT279 |
| Xlogp | 4.5 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LKKMBXHWLZIZLK-LDEBPVJWSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.062 |
| Rotatable Bond Count | 7.0 |
| Logd | 3.837 |
| Compound Name | (2S)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-6-[(E)-7-hydroxy-3,7-dimethyloct-2-enyl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 442.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 442.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 442.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.227749600000001 |
| Inchi | InChI=1S/C25H30O7/c1-14(5-4-10-25(2,3)31)6-8-16-18(27)12-22-23(24(16)30)20(29)13-21(32-22)15-7-9-17(26)19(28)11-15/h6-7,9,11-12,21,26-28,30-31H,4-5,8,10,13H2,1-3H3/b14-6+/t21-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC(=C(C=C3)O)O)O)/CCCC(C)(C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients