(2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
PubChem CID: 102397297
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 472.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | (2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.8 |
| Is Pains | False |
| Molecular Formula | C21H26O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WFRZWIDPAWVEAS-JKSUJKDBSA-N |
| Fcsp3 | 0.3809523809523809 |
| Rotatable Bond Count | 10.0 |
| Compound Name | (2R,3R)-3-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 390.168 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 390.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 390.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.681821257142858 |
| Inchi | InChI=1S/C21H26O7/c1-26-18-7-5-13(11-20(18)28-3)8-15(12-22)16(21(24)25)9-14-4-6-17(23)19(10-14)27-2/h4-7,10-11,15-16,22-23H,8-9,12H2,1-3H3,(H,24,25)/t15-,16+/m0/s1 |
| Smiles | COC1=C(C=C(C=C1)C[C@@H](CO)[C@@H](CC2=CC(=C(C=C2)O)OC)C(=O)O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arctium Lappa (Plant) Rel Props:Source_db:cmaup_ingredients