Osmanthuside B6
PubChem CID: 10054173
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| Compound Synonyms | osmanthuside B6, ((2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxan-2-yl)methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, ((2R,3R,4S,5R,6R)-3,5-dihydroxy-6-(2-(4-hydroxyphenyl)ethoxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate, [(2R,3R,4S,5R,6R)-3,5-Dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}oxan-2-yl]methyl (2E)-3-(4-hydroxyphenyl)prop-2-enoic acid, CHEMBL449440, 132625-04-8 |
|---|---|
| Topological Polar Surface Area | 205.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 856.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Uniprot Id | n.a. |
| Iupac Name | [(2R,3R,4S,5R,6R)-3,5-dihydroxy-6-[2-(4-hydroxyphenyl)ethoxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 0.2 |
| Molecular Formula | C29H36O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NACKALNITXFLJE-KWZXHGFLSA-N |
| Fcsp3 | 0.4827586206896552 |
| Logs | -2.896 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.733 |
| Compound Name | Osmanthuside B6 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.216 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.216 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.1318113714285745 |
| Inchi | InChI=1S/C29H36O13/c1-15-22(33)24(35)25(36)29(40-15)42-27-23(34)20(14-39-21(32)11-6-16-2-7-18(30)8-3-16)41-28(26(27)37)38-13-12-17-4-9-19(31)10-5-17/h2-11,15,20,22-31,33-37H,12-14H2,1H3/b11-6+/t15-,20+,22-,23+,24+,25+,26+,27-,28+,29-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O)OCCC3=CC=C(C=C3)O)COC(=O)/C=C/C4=CC=C(C=C4)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cistanche Deserticola (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Ligustrum Robustum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all