Silyamandin
PubChem CID: 23634490
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| Compound Synonyms | Silyamandin, 1009565-36-9, DTXSID50858699, (3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid, (3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-((2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl)-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid, DTXCID40809438, EX-A3714, HY-N8180, AKOS040762349, FS-7270, DA-77845, CS-0140265, E88952, (3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid |
|---|---|
| Topological Polar Surface Area | 180.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 933.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (3aR,4R,5R,7aR)-4-(4-hydroxy-3-methoxyphenyl)-1-oxo-7-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-3a,4,5,7a-tetrahydro-3H-2-benzofuran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C25H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVNNAIYNHUXFCR-QRVGLHCZSA-N |
| Fcsp3 | 0.32 |
| Logs | -6.817 |
| Rotatable Bond Count | 4.0 |
| Logd | 6.018 |
| Compound Name | Silyamandin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 498.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 498.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 498.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.794994666666668 |
| Inchi | InChI=1S/C25H22O11/c1-34-16-4-9(2-3-14(16)27)18-12(24(31)32)7-11(19-13(18)8-35-25(19)33)23-22(30)21(29)20-15(28)5-10(26)6-17(20)36-23/h2-7,12-13,18-19,22-23,26-28,30H,8H2,1H3,(H,31,32)/t12-,13-,18+,19+,22+,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3COC(=O)[C@H]3C(=C[C@H]2C(=O)O)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Silybum Marianum (Plant) Rel Props:Source_db:cmaup_ingredients