2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one
PubChem CID: 162915286
Connections displayed (default: 10).
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| Topological Polar Surface Area | 197.0 |
|---|---|
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 757.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.0 |
| Molecular Formula | C22H22O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CIPXOJHYPOCFSV-QSSZCLAOSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -3.839 |
| Rotatable Bond Count | 4.0 |
| Logd | 0.249 |
| Compound Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(1R,2R,3S,4S,5R)-2,3,4-trihydroxy-5-(hydroxymethyl)cyclohexyl]oxychromen-4-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.116 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.116 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 462.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.0411112787878802 |
| Inchi | InChI=1S/C22H22O11/c23-7-9-4-15(18(29)20(31)17(9)28)33-22-19(30)16-13(27)5-10(24)6-14(16)32-21(22)8-1-2-11(25)12(26)3-8/h1-3,5-6,9,15,17-18,20,23-29,31H,4,7H2/t9-,15-,17+,18+,20+/m1/s1 |
| Smiles | C1[C@@H]([C@@H]([C@@H]([C@H]([C@@H]1OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O)O)O)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients