(2S)-6-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
PubChem CID: 122178782
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| Compound Synonyms | CHEMBL3581347 |
|---|---|
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 667.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (2S)-6-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 3.9 |
| Molecular Formula | C25H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CNRLXVAPOXIIJK-XMVXEKSUSA-N |
| Fcsp3 | 0.4 |
| Logs | -3.534 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.497 |
| Compound Name | (2S)-6-[(E)-6,7-dihydroxy-3,7-dimethyloct-2-enyl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-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 | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.931649600000001 |
| Inchi | InChI=1S/C25H30O7/c1-14(5-11-22(29)25(2,3)31)4-10-17-18(27)12-21-23(24(17)30)19(28)13-20(32-21)15-6-8-16(26)9-7-15/h4,6-9,12,20,22,26-27,29-31H,5,10-11,13H2,1-3H3/b14-4+/t20-,22?/m0/s1 |
| Smiles | C/C(=C\CC1=C(C2=C(C=C1O)O[C@@H](CC2=O)C3=CC=C(C=C3)O)O)/CCC(C(C)(C)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients