Lonijaposide H
PubChem CID: 56599868
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| Compound Synonyms | Lonijaposide H, CHEBI:69646, 1-(3-carboxypropyl)-5-((2E)-2-((2S,3R)-3-ethenyl-5-methoxycarbonyl-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-2,3-dihydropyran-4-ylidene)ethyl)pyridin-1-ium-3-carboxylate, 1-(3-carboxypropyl)-5-[(2E)-2-[(2S,3R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-ylidene]ethyl]pyridin-1-ium-3-carboxylate, CHEMBL1928046, Q27137987 |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(3-carboxypropyl)-5-[(2E)-2-[(2S,3R)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydropyran-4-ylidene]ethyl]pyridin-1-ium-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C27H33NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVMYLENKGIUJAG-ICNBXRGLSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -0.932 |
| Rotatable Bond Count | 12.0 |
| Logd | -1.16 |
| Compound Name | Lonijaposide H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 579.195 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 579.195 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 579.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.0048336829268334 |
| Inchi | InChI=1S/C27H33NO13/c1-3-16-17(7-6-14-9-15(24(35)36)11-28(10-14)8-4-5-20(30)31)18(25(37)38-2)13-39-26(16)41-27-23(34)22(33)21(32)19(12-29)40-27/h3,7,9-11,13,16,19,21-23,26-27,29,32-34H,1,4-6,8,12H2,2H3,(H-,30,31,35,36)/b17-7+/t16-,19-,21-,22+,23-,26+,27+/m1/s1 |
| Smiles | COC(=O)C\1=CO[C@H]([C@@H](/C1=C\CC2=CC(=C[N+](=C2)CCCC(=O)O)C(=O)[O-])C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all