4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid
PubChem CID: 13607390
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| Compound Synonyms | CHEMBL3594249, SCHEMBL13645683 |
|---|---|
| Topological Polar Surface Area | 126.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 445.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a. |
| Iupac Name | 4-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid |
| Prediction Hob | 1.0 |
| Xlogp | 1.2 |
| Molecular Formula | C18H20O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | UDFDXTXZIMXARD-UHFFFAOYSA-N |
| Fcsp3 | 0.2777777777777778 |
| Logs | -2.966 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.382 |
| Compound Name | 4-[1,3-Dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]oxy-3-methoxybenzoic acid |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 364.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 364.116 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 364.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.687408461538462 |
| Inchi | InChI=1S/C18H20O8/c1-24-14-7-10(3-5-12(14)20)17(21)16(9-19)26-13-6-4-11(18(22)23)8-15(13)25-2/h3-8,16-17,19-21H,9H2,1-2H3,(H,22,23) |
| Smiles | COC1=C(C=CC(=C1)C(C(CO)OC2=C(C=C(C=C2)C(=O)O)OC)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Xanthium Sibiricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all