Lonijaposide A
PubChem CID: 24879108
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| Compound Synonyms | Lonijaposide A, CHEMBL445824, 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylate |
|---|---|
| Topological Polar Surface Area | 216.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-(3-carboxypropyl)-5-[(E)-2-[(2S,3R,4S)-3-ethenyl-5-methoxycarbonyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]pyridin-1-ium-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 0.3 |
| Molecular Formula | C27H33NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DRYLFSKCXKHLKH-XBRJNPSZSA-N |
| Fcsp3 | 0.4814814814814814 |
| Logs | -1.02 |
| Rotatable Bond Count | 12.0 |
| Logd | -0.875 |
| Compound Name | Lonijaposide A |
| 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 | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1308336829268324 |
| 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/h3,6-7,9-11,13,16-17,19,21-23,26-27,29,32-34H,1,4-5,8,12H2,2H3,(H-,30,31,35,36)/b7-6+/t16-,17+,19-,21-,22+,23-,26+,27+/m1/s1 |
| Smiles | COC(=O)C1=CO[C@H]([C@@H]([C@@H]1/C=C/C2=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 Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 8. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 10. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 11. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 12. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all