[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate
PubChem CID: 11318115
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| Compound Synonyms | CHEMBL497893 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 853.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C23H22O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SCWWMMAIPAUYGU-SDBRSXMQSA-N |
| Fcsp3 | 0.3043478260869565 |
| Logs | -3.912 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.001 |
| Compound Name | [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[3,5,6-trihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 506.106 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 506.106 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 506.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7866680888888897 |
| Inchi | InChI=1S/C23H22O13/c1-8(24)33-7-13-16(27)19(30)21(32)23(36-13)35-12-6-11-14(17(28)15(12)26)18(29)20(31)22(34-11)9-2-4-10(25)5-3-9/h2-6,13,16,19,21,23,25-28,30-32H,7H2,1H3/t13-,16-,19+,21-,23-/m1/s1 |
| Smiles | CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=C(C(=C3C(=C2)OC(=C(C3=O)O)C4=CC=C(C=C4)O)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rhaponticum Carthamoides (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all