Cnidimoside B
PubChem CID: 70682745
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| Compound Synonyms | Cnidimoside B, 5-hydroxy-7-methoxy-2-methyl-6-((Z)-3-methyl-4-((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxybut-2-enyl)chromen-4-one, 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one, CHEMBL2087918 |
|---|---|
| Topological Polar Surface Area | 155.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 722.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 5-hydroxy-7-methoxy-2-methyl-6-[(Z)-3-methyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybut-2-enyl]chromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C22H28O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | APIUPIUHUJUJME-AAZSDUQFSA-N |
| Fcsp3 | 0.5 |
| Logs | -2.327 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.208 |
| Compound Name | Cnidimoside B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.168 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.653877200000001 |
| Inchi | InChI=1S/C22H28O10/c1-10(9-30-22-21(28)20(27)19(26)16(8-23)32-22)4-5-12-14(29-3)7-15-17(18(12)25)13(24)6-11(2)31-15/h4,6-7,16,19-23,25-28H,5,8-9H2,1-3H3/b10-4-/t16-,19-,20+,21-,22-/m1/s1 |
| Smiles | CC1=CC(=O)C2=C(C(=C(C=C2O1)OC)C/C=C(/C)\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cnidium Monnieri (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all