Lonijaposide D
PubChem CID: 56599664
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| Compound Synonyms | Lonijaposide D, CHEBI:69642, Demethyl lonijaposide A, CHEMBL1928042, Q27137983 |
|---|---|
| Topological Polar Surface Area | 227.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Uniprot Id | n.a. |
| Iupac Name | 5-[(E)-2-[(2S,3R,4S)-5-carboxy-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-4-yl]ethenyl]-1-(3-carboxypropyl)pyridin-1-ium-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C26H31NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SQWBLOVFMFTTHY-CUQQVVPFSA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -1.227 |
| Rotatable Bond Count | 11.0 |
| Logd | -0.895 |
| Compound Name | Lonijaposide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 565.18 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 565.18 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 565.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.904673600000003 |
| Inchi | InChI=1S/C26H31NO13/c1-2-15-16(6-5-13-8-14(23(34)35)10-27(9-13)7-3-4-19(29)30)17(24(36)37)12-38-25(15)40-26-22(33)21(32)20(31)18(11-28)39-26/h2,5-6,8-10,12,15-16,18,20-22,25-26,28,31-33H,1,3-4,7,11H2,(H2-,29,30,34,35,36,37)/b6-5+/t15-,16+,18-,20-,21+,22-,25+,26+/m1/s1 |
| Smiles | C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)/C=C/C3=CC(=C[N+](=C3)CCCC(=O)O)C(=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