Quercitrin hydrate
PubChem CID: 16219923
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| Compound Synonyms | Quercitrin hydrate, Quercitrin hydrate, >=78%, MLS002207177, CHEMBL1707283, SCHEMBL16062178, CHEBI:189427, SMR001306752, 4967D039-D207-4BC5-8DC0-891EB41BB0DF, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, hydrate |
|---|---|
| Topological Polar Surface Area | 187.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 741.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | Q16236, P83916, Q9UNA4, Q9Y253, Q9UBT6, P07237, O75496, O94925, O95398 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one, hydrate |
| Prediction Hob | 0.0 |
| Target Id | NPT1356 |
| Molecular Formula | C21H22O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UGZLJOKGLBVBHF-IKGPWECESA-N |
| Fcsp3 | 0.2857142857142857 |
| Logs | -4.028 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.661 |
| Compound Name | Quercitrin hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 466.111 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 466.4 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.7727368787878794 |
| Inchi | InChI=1S/C21H20O11.H2O/c1-7-15(26)17(28)18(29)21(30-7)32-20-16(27)14-12(25)5-9(22)6-13(14)31-19(20)8-2-3-10(23)11(24)4-8, /h2-7,15,17-18,21-26,28-29H,1H3, 1H2/t7-,15-,17+,18+,21-, /m0./s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)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 Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all