[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 10697083
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| Compound Synonyms | CHEMBL496077 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 683.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -0.5 |
| Molecular Formula | C23H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DNVSCVOVXAMHOG-ZPHFBNLKSA-N |
| Fcsp3 | 0.4347826086956521 |
| Logs | -2.858 |
| Rotatable Bond Count | 10.0 |
| Logd | 3.316 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.301543466666668 |
| Inchi | InChI=1S/C23H28O13/c1-33-16-5-10(2-3-13(16)25)4-12(8-24)35-23-21(31)20(30)19(29)17(36-23)9-34-22(32)11-6-14(26)18(28)15(27)7-11/h2-3,5-7,12,17,19-21,23-31H,4,8-9H2,1H3/t12?,17-,19-,20+,21-,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)CC(CO)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pimenta Dioica (Plant) Rel Props:Source_db:cmaup_ingredients