Theralin
PubChem CID: 44264432
Connections displayed (default: 10).
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| Compound Synonyms | THERALIN, CHEMBL7348, SCHEMBL572231, BDBM50142191, 5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)chromen-4-one, 5,7-Dihydroxy-3-(4-hydroxy-2-methoxy-phenyl)-chromen-4-one |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 462.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P06760, P00697 |
| Iupac Name | 5,7-dihydroxy-3-(4-hydroxy-2-methoxyphenyl)chromen-4-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.6 |
| Molecular Formula | C16H12O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JNJLRXUXPJHPCK-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.421 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.622 |
| Compound Name | Theralin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 300.063 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 300.063 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 300.26 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.273331018181818 |
| Inchi | InChI=1S/C16H12O6/c1-21-13-5-8(17)2-3-10(13)11-7-22-14-6-9(18)4-12(19)15(14)16(11)20/h2-7,17-19H,1H3 |
| Smiles | COC1=C(C=CC(=C1)O)C2=COC3=CC(=CC(=C3C2=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Crotalaria Assamica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crotalaria Pallida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all