Tricolorin B
PubChem CID: 10557947
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| Compound Synonyms | tricolorin B, ((2S,3R,4R,5S,6S)-6-methyl-5-(2-methylpropanoyloxy)-2-(((1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo(20.3.1.03,8)hexacosan-26-yl)oxy)-4-((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl) (2S)-2-methylbutanoate, [(2S,3R,4R,5S,6S)-6-methyl-5-(2-methylpropanoyloxy)-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate, CHEMBL507482 |
|---|---|
| Topological Polar Surface Area | 294.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1590.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 22.0 |
| Iupac Name | [(2S,3R,4R,5S,6S)-6-methyl-5-(2-methylpropanoyloxy)-2-[[(1S,3R,4S,5R,6R,8R,10S,22S,23R,24R,26R)-4,5,23-trihydroxy-24-(hydroxymethyl)-6-methyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-26-yl]oxy]-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-3-yl] (2S)-2-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.7 |
| Molecular Formula | C49H84O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YVZXAELYVSEGBH-CHCQBMGRSA-N |
| Fcsp3 | 0.9387755102040816 |
| Logs | -4.352 |
| Rotatable Bond Count | 16.0 |
| Logd | 3.17 |
| Compound Name | Tricolorin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1008.55 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1008.55 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1009.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 22.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -8.008278 |
| Inchi | InChI=1S/C49H84O21/c1-9-11-17-20-29-21-18-15-13-12-14-16-19-22-31(51)65-39-34(54)30(23-50)64-49(68-40-36(56)33(53)27(7)61-47(40)63-29)42(39)70-48-43(67-45(59)25(5)10-2)41(38(28(8)62-48)66-44(58)24(3)4)69-46-37(57)35(55)32(52)26(6)60-46/h24-30,32-43,46-50,52-57H,9-23H2,1-8H3/t25-,26-,27+,28-,29-,30+,32-,33-,34+,35+,36-,37+,38-,39-,40+,41+,42+,43+,46-,47-,48-,49-/m0/s1 |
| Smiles | CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@@H]([C@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)OC(=O)C(C)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)OC(=O)[C@@H](C)CC)O[C@@H]5[C@H]([C@H]([C@H](O[C@H]5O1)C)O)O)CO)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ipomoea Tricolor (Plant) Rel Props:Source_db:cmaup_ingredients