CID 44259823
PubChem CID: 44259823
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL2139530, LMPK12112933 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 835.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-7-[(2S,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C24H26O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GGMCFLXPZMBJMV-NIZXRZDQSA-N |
| Fcsp3 | 0.375 |
| Logs | -4.03 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.185 |
| Compound Name | CID 44259823 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 522.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 522.137 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 522.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.1955458000000005 |
| Inchi | InChI=1S/C24H26O13/c1-32-11-5-4-9(6-10(11)26)21-23(34-3)18(29)15-12(35-21)7-13(22(33-2)17(15)28)36-24-20(31)19(30)16(27)14(8-25)37-24/h4-7,14,16,19-20,24-28,30-31H,8H2,1-3H3/t14?,16-,19+,20?,24-/m1/s1 |
| Smiles | COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)O[C@H]4C([C@H]([C@@H](C(O4)CO)O)O)O)OC)O)OC)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tagetes Maxima (Plant) Rel Props:Source_db:cmaup_ingredients