Katimborine
PubChem CID: 56602472
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| Compound Synonyms | katimborine, CHEBI:69038, 4-((2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)oxy-1-methylquinolin-2-one, 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-methylquinolin-2-one, CHEMBL1928407, Q27137381, 1338601-67-4 |
|---|---|
| Topological Polar Surface Area | 179.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 765.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1-methylquinolin-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -2.0 |
| Molecular Formula | C22H29NO11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ASAXLUXKTGJUKN-KNEOXYRNSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.089 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.35 |
| Compound Name | Katimborine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 483.174 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 483.174 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 483.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4731610588235307 |
| Inchi | InChI=1S/C22H29NO11/c1-9-15(26)17(28)19(30)21(31-9)34-20-18(29)16(27)13(8-24)33-22(20)32-12-7-14(25)23(2)11-6-4-3-5-10(11)12/h3-7,9,13,15-22,24,26-30H,8H2,1-2H3/t9-,13+,15-,16+,17+,18-,19+,20+,21-,22+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=O)N(C4=CC=CC=C43)C)CO)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citropsis Articulata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all