Loniceracetalide A
PubChem CID: 637857
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Loniceracetalide A, methyl (2S,3R,4S)-4-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate, methyl (2S,3R,4S)-4-[[(4R,5S)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
|---|---|
| Topological Polar Surface Area | 153.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 32.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 687.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | methyl (2S,3R,4S)-4-[[(4S,5R)-4,5-dimethyl-1,3-dioxolan-2-yl]methyl]-3-ethenyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -0.2 |
| Molecular Formula | C21H32O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYLXQAYYBFZLSK-NQMWKHINSA-N |
| Fcsp3 | 0.7619047619047619 |
| Logs | -1.687 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.113 |
| Compound Name | Loniceracetalide A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 460.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 460.194 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 460.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.0472512000000007 |
| Inchi | InChI=1S/C21H32O11/c1-5-11-12(6-15-29-9(2)10(3)30-15)13(19(26)27-4)8-28-20(11)32-21-18(25)17(24)16(23)14(7-22)31-21/h5,8-12,14-18,20-25H,1,6-7H2,2-4H3/t9-,10+,11-,12+,14-,15?,16-,17+,18-,20+,21+/m1/s1 |
| Smiles | C[C@@H]1[C@@H](OC(O1)C[C@H]2[C@H]([C@@H](OC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)C=C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aulacocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anemone Flaccida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ardisia Neriifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Aspidosperma Subincanum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Cryptocarya Aschersoniana (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Eupatorium Argentinum (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Guatteria Boliviana (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Gymnema Sylvestre (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Juniperus Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Peritassa Compta (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Psiadia Dentata (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Rheedia Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients