7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
PubChem CID: 118737368
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| Compound Synonyms | CHEMBL3426715 |
|---|---|
| Topological Polar Surface Area | 175.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 729.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Is Pains | False |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DEIDXPNOJOSSBX-LNBCOLIQSA-N |
| Fcsp3 | 0.3181818181818182 |
| Rotatable Bond Count | 5.0 |
| Compound Name | 7-hydroxy-3-(4-hydroxy-3-methoxyphenyl)-8-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4144112787878793 |
| Inchi | InChI=1S/C22H22O11/c1-30-14-6-9(2-4-12(14)24)11-8-31-20-10(16(11)26)3-5-13(25)21(20)33-22-19(29)18(28)17(27)15(7-23)32-22/h2-6,8,15,17-19,22-25,27-29H,7H2,1H3/t15-,17-,18+,19-,22+/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2=COC3=C(C2=O)C=CC(=C3O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pueraria Montana (Plant) Rel Props:Source_db:cmaup_ingredients