Alyssonoside
PubChem CID: 6444250
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| Compound Synonyms | Alyssonoside, 142674-76-8, [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, NSC 729644, beta-(3,4-Dihydroxyphenyl)ethyl-O-(alpha-L-rhamnopyranosyl-(1-3))-O-(beta-D-apiopyranosyl-(1-6))-4-feruloyl-beta-D-glucopyranoside, beta-D-Glucopyranoside, 2-(3,4-dihydroxyphenyl)ethyl O-D-apio-beta-D-furanosyl-(1-6)-O-(6-deoxy-alpha-L-mannopyranosyl-(1-3))-, 4-(3-(4-hydroxy-3-methoxyphenyl)-2-propenoate), (E)-, (2-((3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxymethyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate, (2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl)oxy)methyl)-6-(2-(3,4-dihydroxyphenyl)ethoxy)-5-hydroxy-4-(((2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid, (2R,3R,4R,5R,6R)-2-({[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}methyl)-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-{[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-3-yl 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoic acid |
|---|---|
| Topological Polar Surface Area | 293.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[2-(3,4-dihydroxyphenyl)ethoxy]-5-hydroxy-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C35H46O19 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BVFLJHVBTFJPHJ-VMPITWQZSA-N |
| Fcsp3 | 0.5714285714285714 |
| Logs | -1.846 |
| Rotatable Bond Count | 15.0 |
| Logd | 0.819 |
| Compound Name | Alyssonoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 770.263 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 770.263 |
| Hydrogen Bond Acceptor Count | 19.0 |
| Molecular Weight | 770.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.9109952444444476 |
| Inchi | InChI=1S/C35H46O19/c1-16-25(41)26(42)27(43)33(51-16)54-30-28(44)32(48-10-9-18-3-6-19(37)21(39)11-18)52-23(13-49-34-31(45)35(46,14-36)15-50-34)29(30)53-24(40)8-5-17-4-7-20(38)22(12-17)47-2/h3-8,11-12,16,23,25-34,36-39,41-46H,9-10,13-15H2,1-2H3/b8-5+ |
| Smiles | CC1C(C(C(C(O1)OC2C(C(OC(C2OC(=O)/C=C/C3=CC(=C(C=C3)O)OC)COC4C(C(CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phlomis Umbrosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Phlomoides Rotata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all