6-[(E)-2-[(2R,3R)-2-(4-hydroxyphenyl)-3-(2,3,5-trihydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,2,4-triol
PubChem CID: 156012620
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| Compound Synonyms | CHEMBL4638367, BDBM50537869 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 754.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 6-[(E)-2-[(2R,3R)-2-(4-hydroxyphenyl)-3-(2,3,5-trihydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,2,4-triol |
| Prediction Hob | 0.0 |
| Target Id | NPT178 |
| Xlogp | 4.7 |
| Molecular Formula | C28H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CDEJLNVLBXJWGL-KGKIMMDJSA-N |
| Fcsp3 | 0.0714285714285714 |
| Logs | -4.248 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.006 |
| Compound Name | 6-[(E)-2-[(2R,3R)-2-(4-hydroxyphenyl)-3-(2,3,5-trihydroxyphenyl)-2,3-dihydro-1-benzofuran-5-yl]ethenyl]benzene-1,2,4-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 486.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 486.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 486.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.040184533333334 |
| Inchi | InChI=1S/C28H22O8/c29-17-6-4-15(5-7-17)28-25(21-11-19(31)13-23(33)27(21)35)20-9-14(2-8-24(20)36-28)1-3-16-10-18(30)12-22(32)26(16)34/h1-13,25,28-35H/b3-1+/t25-,28-/m0/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)C5=C(C(=CC(=C5)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients