Silidianine pound>>Silydianin
PubChem CID: 12442788
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| Compound Synonyms | Silidianin, Silidianine pound>>Silydianin, SCHEMBL10049341, DTXSID00865510, BCP19904, NCGC00170023-02!, DB-047651, NS00051143, (1R,3R,6R,7R,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.0^{3,7]dec-8-en-2-one, 7a-Hydroxy-8-(4-hydroxy-3-methoxyphenyl)-4-(3,5,7-trihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl)-2,3,3a,7a-tetrahydro-3,6-methano-1-benzofuran-7(6H)-one |
|---|---|
| Topological Polar Surface Area | 163.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 935.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-(3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYGIJEJDYJOUAN-UHFFFAOYSA-N |
| Fcsp3 | 0.36 |
| Logs | -4.242 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.729 |
| Compound Name | Silidianine pound>>Silydianin |
| 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 | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.3908484857142867 |
| Inchi | InChI=1S/C25H22O10/c1-33-16-4-9(2-3-14(16)27)18-11-7-12(20-13(18)8-34-25(20,32)24(11)31)23-22(30)21(29)19-15(28)5-10(26)6-17(19)35-23/h2-7,11,13,18,20,22-23,26-28,30,32H,8H2,1H3 |
| Smiles | COC1=C(C=CC(=C1)C2C3COC4(C3C(=CC2C4=O)C5C(C(=O)C6=C(C=C(C=C6O5)O)O)O)O)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients