(2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 71716979
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| Compound Synonyms | CHEMBL2332672 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 791.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C28H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PACBNJFGEWTGCE-HQSXISOASA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -2.61 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.605 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[[(2R,3R,4S)-6-hydroxy-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-(hydroxymethyl)-5,7-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 582.231 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 582.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 582.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2606991658536617 |
| Inchi | InChI=1S/C28H38O13/c1-36-16-7-13(8-17(37-2)22(16)31)20-15(9-29)14(5-12-6-18(38-3)24(33)27(39-4)21(12)20)11-40-28-26(35)25(34)23(32)19(10-30)41-28/h6-8,14-15,19-20,23,25-26,28-35H,5,9-11H2,1-4H3/t14-,15-,19+,20+,23+,25-,26+,28+/m0/s1 |
| Smiles | COC1=CC(=CC(=C1O)OC)[C@@H]2[C@H]([C@@H](CC3=CC(=C(C(=C23)OC)O)OC)CO[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurya Japonica (Plant) Rel Props:Source_db:cmaup_ingredients