CID 6526201
PubChem CID: 6526201
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL5878157, SCHEMBL25209554, LMPK12120250 |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 619.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-1-[2,4-dihydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C21H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQCWELFQKXIPCN-ZZXKWVIFSA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -2.479 |
| Rotatable Bond Count | 6.0 |
| Logd | 1.014 |
| Compound Name | CID 6526201 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 434.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 434.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 434.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.8836130129032265 |
| Inchi | InChI=1S/C21H22O10/c22-9-16-18(27)19(28)20(29)21(31-16)30-15-8-12(24)7-14(26)17(15)13(25)6-3-10-1-4-11(23)5-2-10/h1-8,16,18-24,26-29H,9H2/b6-3+ |
| Smiles | C1=CC(=CC=C1/C=C/C(=O)C2=C(C=C(C=C2OC3C(C(C(C(O3)CO)O)O)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients