[(E)-3-[3-hydroxy-4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methylbutanoyloxy)propan-2-yl]oxy-5-methoxyphenyl]prop-2-enyl] 3-methylbutanoate
PubChem CID: 72948508
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| Compound Synonyms | CHEMBL4167038 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 818.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | [(E)-3-[3-hydroxy-4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methylbutanoyloxy)propan-2-yl]oxy-5-methoxyphenyl]prop-2-enyl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.8 |
| Molecular Formula | C31H42O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JAKILEJJQHPQPS-ZNHJECCWSA-N |
| Fcsp3 | 0.4838709677419355 |
| Logs | -4.952 |
| Rotatable Bond Count | 18.0 |
| Logd | 3.513 |
| Compound Name | [(E)-3-[3-hydroxy-4-[(1R,2R)-1-hydroxy-1-(4-hydroxy-3,5-dimethoxyphenyl)-3-(3-methylbutanoyloxy)propan-2-yl]oxy-5-methoxyphenyl]prop-2-enyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 590.273 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 590.273 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 590.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -5.5243577714285745 |
| Inchi | InChI=1S/C31H42O11/c1-18(2)11-27(33)40-10-8-9-20-13-22(32)31(25(14-20)39-7)42-26(17-41-28(34)12-19(3)4)29(35)21-15-23(37-5)30(36)24(16-21)38-6/h8-9,13-16,18-19,26,29,32,35-36H,10-12,17H2,1-7H3/b9-8+/t26-,29-/m1/s1 |
| Smiles | CC(C)CC(=O)OC/C=C/C1=CC(=C(C(=C1)OC)O[C@H](COC(=O)CC(C)C)[C@@H](C2=CC(=C(C(=C2)OC)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Patrinia Scabra (Plant) Rel Props:Source_db:cmaup_ingredients