Haploperoside
PubChem CID: 21607625
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| Compound Synonyms | Haploperoside, Haploperoside A, CHEBI:69043, 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one, 74712-71-3, 6-methoxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl)oxan-2-yl)oxychromen-2-one, CHEMBL1928410, AKOS040734412, Q27137384 |
|---|---|
| Topological Polar Surface Area | 194.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 764.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 6-methoxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.9 |
| Molecular Formula | C22H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FCIZPHNZRNLUJD-HLUXVQISSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -2.157 |
| Rotatable Bond Count | 6.0 |
| Logd | -0.632 |
| Compound Name | Haploperoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 500.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.4776371714285714 |
| Inchi | InChI=1S/C22H28O13/c1-8-15(24)17(26)19(28)21(32-8)31-7-13-16(25)18(27)20(29)22(35-13)34-12-6-10-9(5-11(12)30-2)3-4-14(23)33-10/h3-6,8,13,15-22,24-29H,7H2,1-2H3/t8-,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)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(C=C4C=CC(=O)OC4=C3)OC)O)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