Amphicoside
PubChem CID: 101306913
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| Compound Synonyms | Amphicoside, DTXSID90904225, 34779-62-9, ((2S,4S,5S,10S)-2-(hydroxymethyl)-10-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3,9-dioxatricyclo(4.4.0.02,4)dec-7-en-5-yl) 4-hydroxy-3-methoxybenzoate, [(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate, DTXCID301333374 |
|---|---|
| Topological Polar Surface Area | 197.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 839.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,4S,5S,10S)-2-(hydroxymethyl)-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,9-dioxatricyclo[4.4.0.02,4]dec-7-en-5-yl] 4-hydroxy-3-methoxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C23H28O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AKNILCMFRRDTEY-UTPSRAKLSA-N |
| Fcsp3 | 0.6086956521739131 |
| Logs | -2.774 |
| Rotatable Bond Count | 8.0 |
| Logd | -0.052 |
| Compound Name | Amphicoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.153 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 512.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7495101333333352 |
| Inchi | InChI=1S/C23H28O13/c1-31-12-6-9(2-3-11(12)26)20(30)34-18-10-4-5-32-21(14(10)23(8-25)19(18)36-23)35-22-17(29)16(28)15(27)13(7-24)33-22/h2-6,10,13-19,21-22,24-29H,7-8H2,1H3/t10?,13-,14?,15-,16+,17-,18+,19+,21+,22+,23-/m1/s1 |
| Smiles | COC1=C(C=CC(=C1)C(=O)O[C@@H]2[C@H]3[C@](O3)(C4C2C=CO[C@H]4O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Veronica Persica (Plant) Rel Props:Source_db:npass_chem_all