(2S,3R,4R,5R,6S)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-methyloxane-3,4,5-triol
PubChem CID: 156020847
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| Compound Synonyms | CHEMBL4647972, BDBM50537880 |
|---|---|
| Topological Polar Surface Area | 140.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 520.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3R,4R,5R,6S)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-methyloxane-3,4,5-triol |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Is Pains | False |
| Molecular Formula | C20H22O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMVDCTIVFRAPNA-WJMHMTBVSA-N |
| Fcsp3 | 0.3 |
| Rotatable Bond Count | 4.0 |
| Compound Name | (2S,3R,4R,5R,6S)-2-[2,4-dihydroxy-6-[(E)-2-(4-hydroxyphenyl)ethenyl]phenoxy]-6-methyloxane-3,4,5-triol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.131 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 390.131 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.239648457142857 |
| Inchi | InChI=1S/C20H22O8/c1-10-16(24)17(25)18(26)20(27-10)28-19-12(8-14(22)9-15(19)23)5-2-11-3-6-13(21)7-4-11/h2-10,16-18,20-26H,1H3/b5-2+/t10-,16-,17+,18+,20-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(C=C(C=C2O)O)/C=C/C3=CC=C(C=C3)O)O)O)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients