CID 53297354
PubChem CID: 53297354
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Catalpol, 2415-24-9, C09773 |
|---|---|
| Topological Polar Surface Area | 162.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 542.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2R,3S,4R,5R,6S)-2-[[(1R,2R,4R,5R,6S,10R)-5-hydroxy-2-(hydroxymethyl)-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-10-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C15H22O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LHDWRKICQLTVDL-ROGNWKECSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -1.855 |
| Rotatable Bond Count | 4.0 |
| Logd | -1.265 |
| Compound Name | CID 53297354 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 362.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.121 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 362.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | 0.20614779999999988 |
| Inchi | InChI=1S/C15H22O10/c16-3-6-9(19)10(20)11(21)14(23-6)24-13-7-5(1-2-22-13)8(18)12-15(7,4-17)25-12/h1-2,5-14,16-21H,3-4H2/t5-,6-,7-,8+,9-,10+,11-,12+,13+,14+,15-/m0/s1 |
| Smiles | C1=CO[C@@H]([C@@H]2[C@H]1[C@H]([C@@H]3[C@]2(O3)CO)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Sutchuenensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Asystasia Intrusa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Buddleja Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Catalpa Ovata (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Gmelina Philippensis (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Neopicrorhiza Scrophulariiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Paulownia Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Plantago Major (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Scrophularia Lepidota (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Verbascum Lychnites (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Verbascum Thapsus (Plant) Rel Props:Source_db:cmaup_ingredients