(+)-Catechin Hydrate
PubChem CID: 107957
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| Compound Synonyms | (+)-Catechin Hydrate, 225937-10-0, Catechin hydrate, (+)-catechin monohydrate, (2R,3S)-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol hydrate, 88191-48-4, MFCD00149354, (+)-Cyanidol-3, CHEBI:58994, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, hydrate, (2R-trans)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate, (2R,3S)-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol, MLS001056745, (2R,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol--water (1/1), MFCD00150865, SMR000326724, D-Catechin hydrate, (+)-catechinhydrate, (+)-Catechin xhydrate, trans-2-(3,4-Dihydroxyphenyl)-3,4-dihydro-1(2H)-benzopyran-3,5,7-triol, Cianidanol (JAN/INN), (+)-3,3',4',5,7-Flavanpentol Hydrate, trans-3,3',4',5,7-Pentahydroxyflavane, (+/-)-Catechin (hydrate), SCHEMBL133974, CHEMBL1256783, OFUMQWOJBVNKLR-NQQJLSKUSA-N, DTXSID801007988, HMS2233I24, HMS3649E10, AKOS016843747, DS-2787, FC30661, 2-(3,4-Dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol monohydrate, (2R-trans)-, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R-trans)-, (+)-3,3',4',5,7-Flavanpentol . H2O, D00200, S00276, (+)-Catechin hydrate, >=98% (HPLC), powder, (+/-)-Catechin hydrate, purum, >=96.0% (HPLC), Q27126384, SR-01000075742-11, SR-01000075742-15, (+)-Catechin hydrate, >=96.0% (sum of enantiomers, HPLC), (+/-)-Catechin hydrate, primary pharmaceutical reference standard, (2R,3S)-2-(3,4-Dihydroxyphenyl)-chroman-3,5,7-triol hydrate, (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol hydrate, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, monohydrate, (2R,3S)- |
|---|---|
| Topological Polar Surface Area | 111.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 22.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | B2RXH2, P06746, P10253, P24822, P10696, P03070, P05186, P09923, P9WMR3, P9WHJ3, O95149, Q9UNA4, Q9UBT6, O94925, O42275, P81908, P27695 |
| Iupac Name | (2R,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, hydrate |
| Prediction Hob | 0.0 |
| Target Id | NPT48, NPT59, NPT60, NPT802 |
| Molecular Formula | C15H16O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | OFUMQWOJBVNKLR-NQQJLSKUSA-N |
| Fcsp3 | 0.2 |
| Logs | -2.739 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.62 |
| Compound Name | (+)-Catechin Hydrate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 308.09 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 308.09 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 308.28 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0197095636363636 |
| Inchi | InChI=1S/C15H14O6.H2O/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7, /h1-5,13,15-20H,6H2, 1H2/t13-,15+, /m0./s1 |
| Smiles | C1[C@@H]([C@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O.O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Abrus Fruticulosus (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Abrus Precatorius (Plant) Rel Props:Reference: - 3. Outgoing r'ship
FOUND_INto/from Abrus Pulchellus (Plant) Rel Props:Source_db:npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Ginkgo Semen (Plant) Rel Props:Reference: - 6. Outgoing r'ship
FOUND_INto/from Ipomoea Biloba (Plant) Rel Props:Reference: - 7. Outgoing r'ship
FOUND_INto/from Magnolia Biloba (Plant) Rel Props:Reference: