(2R,3R)-3,5,7-trihydroxy-2-[(1S,3R,7S)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl]-2,3-dihydrochromen-4-one
PubChem CID: 49775709
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| Compound Synonyms | (2R,3R)-3,5,7-trihydroxy-2-[hydroxy-(4-hydroxy-3-methoxy-phenyl)[?]yl]chroman-4-one |
|---|---|
| Topological Polar Surface Area | 146.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 861.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2R,3R)-3,5,7-trihydroxy-2-[(1S,3R,7S)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C25H24O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HXHYQCUNHFPZPC-KKVVUTKSSA-N |
| Fcsp3 | 0.4 |
| Logs | -4.351 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.088 |
| Compound Name | (2R,3R)-3,5,7-trihydroxy-2-[(1S,3R,7S)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-4-oxatricyclo[4.3.1.03,7]dec-8-en-8-yl]-2,3-dihydrochromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.142 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 468.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7274160705882364 |
| Inchi | InChI=1S/C25H24O9/c1-32-17-5-10(2-3-15(17)27)19-11-4-13(21-14(19)9-33-25(21,31)8-11)24-23(30)22(29)20-16(28)6-12(26)7-18(20)34-24/h2-7,11,14,19,21,23-24,26-28,30-31H,8-9H2,1H3/t11-,14?,19?,21-,23+,24-,25-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C2[C@H]3C[C@@]4([C@@H](C2CO4)C(=C3)[C@@H]5[C@H](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