Loniphenyruviridoside D
PubChem CID: 56598469
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| Compound Synonyms | Loniphenyruviridoside D, CHEBI:69641, (2S,3R,4S)-3-ethenyl-4-(((2R)-4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl)methyl)-2-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,4-dihydro-2H-pyran-5-carboxylic acid, (2S,3R,4S)-3-ethenyl-4-[[(2R)-4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid, CHEMBL1928041, Q27137982 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 938.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P40763, n.a. |
| Iupac Name | (2S,3R,4S)-3-ethenyl-4-[[(2R)-4-hydroxy-5-oxo-3-phenyl-2H-furan-2-yl]methyl]-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C25H28O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GHPOIRJQBGGCSC-SPFBNEDVSA-N |
| Fcsp3 | 0.44 |
| Logs | -2.228 |
| Rotatable Bond Count | 8.0 |
| Logd | 0.524 |
| Compound Name | Loniphenyruviridoside D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 520.158 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 520.158 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 520.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.6842194000000013 |
| Inchi | InChI=1S/C25H28O12/c1-2-12-13(8-15-17(19(28)23(33)35-15)11-6-4-3-5-7-11)14(22(31)32)10-34-24(12)37-25-21(30)20(29)18(27)16(9-26)36-25/h2-7,10,12-13,15-16,18,20-21,24-30H,1,8-9H2,(H,31,32)/t12-,13+,15-,16-,18-,20+,21-,24+,25+/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@@H]3C(=C(C(=O)O3)O)C4=CC=CC=C4 |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 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