(2R,3R,4S,5S,6R)-2-[(E)-3-[(2S,3R)-2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 145965499
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| Compound Synonyms | CHEMBL4211131 |
|---|---|
| Topological Polar Surface Area | 256.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1060.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2R,3R,4S,5S,6R)-2-[(E)-3-[(2S,3R)-2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -1.5 |
| Molecular Formula | C33H44O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SOZKSILYEYHONB-GSILGGMYSA-N |
| Fcsp3 | 0.5757575757575758 |
| Logs | -2.41 |
| Rotatable Bond Count | 13.0 |
| Logd | -0.461 |
| Compound Name | (2R,3R,4S,5S,6R)-2-[(E)-3-[(2S,3R)-2-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 712.258 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 712.258 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 712.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.620727600000003 |
| Inchi | InChI=1S/C33H44O17/c1-43-18-8-14(5-4-6-46-32-27(41)25(39)23(37)21(12-35)47-32)7-16-17(11-34)29(49-30(16)18)15-9-19(44-2)31(20(10-15)45-3)50-33-28(42)26(40)24(38)22(13-36)48-33/h4-5,7-10,17,21-29,32-42H,6,11-13H2,1-3H3/b5-4+/t17-,21+,22+,23+,24+,25-,26-,27+,28+,29+,32+,33-/m0/s1 |
| Smiles | COC1=CC(=CC2=C1O[C@@H]([C@H]2CO)C3=CC(=C(C(=C3)OC)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)OC)/C=C/CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients