Patientoside A
PubChem CID: 71681568
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| Compound Synonyms | Patientoside A, CHEMBL2397917, SCHEMBL24925734, CHEBI:217106, (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
|---|---|
| Topological Polar Surface Area | 177.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 704.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (10S)-1,8,10-trihydroxy-3-methoxy-6-methyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]anthracen-9-one |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Is Pains | False |
| Molecular Formula | C22H24O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRIBLYNKVATTRE-RURWLCLQSA-N |
| Fcsp3 | 0.4090909090909091 |
| Rotatable Bond Count | 3.0 |
| Compound Name | Patientoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 448.137 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 448.137 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 448.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7123288000000003 |
| Inchi | InChI=1S/C22H24O10/c1-8-3-10-15(12(24)4-8)18(27)16-11(5-9(31-2)6-13(16)25)22(10,30)21-20(29)19(28)17(26)14(7-23)32-21/h3-6,14,17,19-21,23-26,28-30H,7H2,1-2H3/t14-,17-,19+,20-,21-,22+/m1/s1 |
| Smiles | CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C=C(C=C3O)OC |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rumex Plants (Plant) Rel Props:Source_db:cmaup_ingredients