3-(3,4-Dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]oxypropanoic acid
PubChem CID: 117838252
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| Compound Synonyms | SCHEMBL16421124 |
|---|---|
| Topological Polar Surface Area | 165.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 511.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(3,4-dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]oxypropanoic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 1.6 |
| Is Pains | True |
| Molecular Formula | C18H18O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VTSYCUCOACFUEN-UHFFFAOYSA-N |
| Fcsp3 | 0.2222222222222222 |
| Rotatable Bond Count | 8.0 |
| Compound Name | 3-(3,4-Dihydroxyphenyl)-2-[3-(3,4-dihydroxyphenyl)-2-hydroxypropanoyl]oxypropanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 378.095 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 378.095 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 378.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.007153488888889 |
| Inchi | InChI=1S/C18H18O9/c19-11-3-1-9(5-13(11)21)7-15(23)18(26)27-16(17(24)25)8-10-2-4-12(20)14(22)6-10/h1-6,15-16,19-23H,7-8H2,(H,24,25) |
| Smiles | C1=CC(=C(C=C1CC(C(=O)OC(CC2=CC(=C(C=C2)O)O)C(=O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Miltiorrhiza (Plant) Rel Props:Source_db:cmaup_ingredients