2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one hydrate (1:?)
PubChem CID: 16212154
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| Compound Synonyms | Quercetin hydrate, 849061-97-8, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one hydrate, 1001001-36-0, Quercetin hydrate, Quercetin (hydrate), MFCD03847906, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one, hydrate, Quercetin monohydrate, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one xhydrate, SMR000674606, 2(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one monohydrate, Quercetin hydrate, >=95%, MLS001074343, MLS002153851, SCHEMBL1658852, CHEMBL1173475, REGID_for_CID_747934, OKXFBEYCJRMINR-UHFFFAOYSA-N, DTXSID101090904, HMS2234O11, HMS3370H12, REGID_for_CID_16212154, AKOS002318957, FQ03590, BS-23834, DB-221805, D95379, Quercetin, Pharmaceutical Secondary Standard, Certified Reference Material, 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one hydrate (1:?), 3,3',4',5,7-Pentahydroxyflavone hydrate, Quercetin dihydrate, 3,5,7,3',4'-Pentahydroxyflavone |
|---|---|
| Topological Polar Surface Area | 128.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 488.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | n.a., Q03164, Q9F4F7, P02791, P30559, P00811, Q8I2J3, P10253, P06746, P07711, O75164, P03070, O15648, P04637, Q9UIF8, Q96QE3, P39748, Q9UNA4, Q9Y253, Q9UBT6, P08659, P03230, P07378, O75496, Q14191, Q13526, P11308, Q9NUW8, O75874, Q4GZG4, O94782, Q03431, Q9NR56, P54132, P27695, O95398, P21802, P29372 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one, hydrate |
| Prediction Hob | 0.0 |
| Target Id | NPT1038, NPT60, NPT59 |
| Molecular Formula | C15H12O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OKXFBEYCJRMINR-UHFFFAOYSA-N |
| Fcsp3 | 0.0 |
| Logs | -3.671 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.767 |
| Compound Name | 2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one hydrate (1:?) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 320.053 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 320.053 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 320.25 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.973651208695652 |
| Inchi | InChI=1S/C15H10O7.H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6, /h1-5,16-19,21H, 1H2 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O.O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Morus Bombycis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all