2-(3,4-Dihydroxyphenyl)ethyl 3-(3,4-dihydroxyphenyl)propanoate
PubChem CID: 58446617
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| Compound Synonyms | CHEMBL3357165, SCHEMBL7568170, BDBM50276909 |
|---|---|
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 374.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P05067 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)ethyl 3-(3,4-dihydroxyphenyl)propanoate |
| Prediction Hob | 1.0 |
| Target Id | NPT78 |
| Xlogp | 2.5 |
| Molecular Formula | C17H18O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GQGAKMDGSLWLHO-UHFFFAOYSA-N |
| Fcsp3 | 0.2352941176470588 |
| Logs | -2.836 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.615 |
| Compound Name | 2-(3,4-Dihydroxyphenyl)ethyl 3-(3,4-dihydroxyphenyl)propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 318.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 318.11 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 318.32 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.337901956521739 |
| Inchi | InChI=1S/C17H18O6/c18-13-4-1-11(9-15(13)20)3-6-17(22)23-8-7-12-2-5-14(19)16(21)10-12/h1-2,4-5,9-10,18-21H,3,6-8H2 |
| Smiles | C1=CC(=C(C=C1CCC(=O)OCCC2=CC(=C(C=C2)O)O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all