[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
PubChem CID: 162984324
Connections displayed (default: 10).
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| Topological Polar Surface Area | 196.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 682.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C24H30O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSNRNACUXLHMRS-DIBJXRCVSA-N |
| Fcsp3 | 0.4583333333333333 |
| Logs | -2.66 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.431 |
| Compound Name | [(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(2R)-1-hydroxy-3-(3-methoxy-4-methylphenyl)propan-2-yl]oxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 510.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 510.174 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 510.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.742917066666668 |
| Inchi | InChI=1S/C24H30O12/c1-11-3-4-12(6-17(11)33-2)5-14(9-25)35-24-22(31)21(30)20(29)18(36-24)10-34-23(32)13-7-15(26)19(28)16(27)8-13/h3-4,6-8,14,18,20-22,24-31H,5,9-10H2,1-2H3/t14-,18-,20-,21+,22-,24-/m1/s1 |
| Smiles | CC1=C(C=C(C=C1)C[C@H](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)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Afra (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Epipactis Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Rumex Obtusifolius (Plant) Rel Props:Source_db:cmaup_ingredients