CID 24721272
PubChem CID: 24721272
Connections displayed (default: 10).
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| 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 | 7.0 |
| Iupac Name | (1S,3S,6R,7S,10R)-3-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-8-[(2R,3R)-3,5,7-trihydroxy-4-oxo-2,3-dihydrochromen-2-yl]-4-oxatricyclo[4.3.1.03,7]dec-8-en-2-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.8 |
| Molecular Formula | C25H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CYGIJEJDYJOUAN-OYJDPCAXSA-N |
| Fcsp3 | 0.36 |
| Logs | -3.886 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.816 |
| Compound Name | CID 24721272 |
| 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/t11-,13+,18-,20+,22-,23+,25-/m0/s1 |
| Smiles | COC1=C(C=CC(=C1)[C@@H]2[C@H]3CO[C@]4([C@@H]3C(=C[C@@H]2C4=O)[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