Silychrystin
PubChem CID: 4481797
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| Compound Synonyms | Silychrystin, Silicristin, INN, SCHEMBL10049339, DTXSID60865692, BCP07563, EKB32558, Silychristin, Silicristina, Silicristine, DB-048520, 3,5,7-Trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydro-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Description | Isolated from fruits of Silybum marianum (milk thistle). Silicristin is found in coffee and coffee products and green vegetables. |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3,5,7-trihydroxy-2-[7-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-2,3-dihydro-1-benzofuran-5-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Class | 2-arylbenzofuran flavonoids |
| Xlogp | 2.1 |
| Superclass | Phenylpropanoids and polyketides |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BMLIIPOXVWESJG-UHFFFAOYSA-N |
| Fcsp3 | 0.24 |
| Logs | -4.774 |
| Rotatable Bond Count | 4.0 |
| State | Solid |
| Logd | 2.276 |
| Synonyms | Silicristin, INN, Silymarin II, Silicristin, inn, Silychristin, Silicristin |
| Compound Name | Silychrystin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 482.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 482.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Esol | -3.9305056285714293 |
| Inchi | InChI=1S/C25H22O10/c1-33-18-6-10(2-3-15(18)28)23-14(9-26)13-4-11(5-17(30)25(13)35-23)24-22(32)21(31)20-16(29)7-12(27)8-19(20)34-24/h2-8,14,22-24,26-30,32H,9H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C(C3=C(O2)C(=CC(=C3)C4C(C(=O)C5=C(C=C(C=C5O4)O)O)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | 2-arylbenzofuran flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients