(2S,3R,4S,5S,6R)-2-[2-[(E)-2-[(2S,3R)-3-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
PubChem CID: 156011335
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL4636723, BDBM50537866 |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Inchi Key | INNGEQZGHHNXRT-AVLFVUTBSA-N |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 10.0 |
| Heavy Atom Count | 58.0 |
| Compound Name | (2S,3R,4S,5S,6R)-2-[2-[(E)-2-[(2S,3R)-3-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 810.237 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 810.237 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Hydrogen Bond Acceptor Count | 18.0 |
| Molecular Weight | 810.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (2S,3R,4S,5S,6R)-2-[2-[(E)-2-[(2S,3R)-3-[3,5-dihydroxy-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]-4,6-dihydroxyphenoxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 1.0 |
| Prediction Hob | 0.0 |
| Esol | -5.193306496551727 |
| Inchi | InChI=1S/C40H42O18/c41-14-27-30(48)32(50)34(52)39(55-27)57-36-18(10-20(44)12-24(36)46)3-1-16-2-8-26-22(9-16)29(37(54-26)17-4-6-19(43)7-5-17)23-11-21(45)13-25(47)38(23)58-40-35(53)33(51)31(49)28(15-42)56-40/h1-13,27-35,37,39-53H,14-15H2/b3-1+/t27-,28-,29-,30-,31-,32+,33+,34-,35-,37-,39+,40+/m1/s1 |
| Smiles | C1=CC(=CC=C1[C@@H]2[C@H](C3=C(O2)C=CC(=C3)/C=C/C4=C(C(=CC(=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C6=C(C(=CC(=C6)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O |
| Target Id | NPT178 |
| Xlogp | 1.1 |
| Defined Bond Stereocenter Count | 1.0 |
| Molecular Formula | C40H42O18 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients