Morusyunnansins E
PubChem CID: 57333039
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| Compound Synonyms | Morusyunnansins E, CHEMBL1951403, 4-((2S)-8-((E)-4-hydroxy-3-methylbut-2-enyl)-7-methoxy-3,4-dihydro-2H-chromen-2-yl)benzene-1,3-diol, 4-[(2S)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol, BDBM50364137 |
|---|---|
| Topological Polar Surface Area | 79.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Uniprot Id | O42713 |
| Iupac Name | 4-[(2S)-8-[(E)-4-hydroxy-3-methylbut-2-enyl]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]benzene-1,3-diol |
| Prediction Hob | 1.0 |
| Xlogp | 3.8 |
| Molecular Formula | C21H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ZWYKFLRPPQSGJI-BBYTVTEQSA-N |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.496 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.064 |
| Compound Name | Morusyunnansins E |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 356.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 356.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 356.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.423830061538461 |
| Inchi | InChI=1S/C21H24O5/c1-13(12-22)3-7-17-19(25-2)9-4-14-5-10-20(26-21(14)17)16-8-6-15(23)11-18(16)24/h3-4,6,8-9,11,20,22-24H,5,7,10,12H2,1-2H3/b13-3+/t20-/m0/s1 |
| Smiles | C/C(=C\CC1=C(C=CC2=C1O[C@@H](CC2)C3=C(C=C(C=C3)O)O)OC)/CO |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all