Thurberoside A
PubChem CID: 70694564
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| Compound Synonyms | Thurberoside A, (2S,3S,4S,5R,6R)-3-hydroxy-6-(((1R,4R,5R,8R,10S,13R,14R,17R,18S,19R,20S)-4,5,9,9,13-pentamethyl-22-oxo-19-prop-1-en-2-yl-21-oxahexacyclo(18.2.1.01,18.04,17.05,14.08,13)tricosan-10-yl)oxy)-4,5-bis(((2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl)oxy)oxane-2-carboxylic acid, (2S,3S,4S,5R,6R)-3-hydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19R,20S)-4,5,9,9,13-pentamethyl-22-oxo-19-prop-1-en-2-yl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxane-2-carboxylic acid, CHEMBL2047213 |
|---|---|
| Topological Polar Surface Area | 261.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1860.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-3-hydroxy-6-[[(1R,4R,5R,8R,10S,13R,14R,17R,18S,19R,20S)-4,5,9,9,13-pentamethyl-22-oxo-19-prop-1-en-2-yl-21-oxahexacyclo[18.2.1.01,18.04,17.05,14.08,13]tricosan-10-yl]oxy]-4,5-bis[[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy]oxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C48H74O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDLJEXWWFBPJPI-OTFUCWSMSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.409 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.733 |
| Compound Name | Thurberoside A |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 922.493 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 922.493 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 923.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.737938600000005 |
| Inchi | InChI=1S/C48H74O17/c1-19(2)27-23-18-48(43(58)61-23)17-16-46(8)22(28(27)48)10-11-25-45(7)14-13-26(44(5,6)24(45)12-15-47(25,46)9)62-42-38(65-41-34(54)32(52)30(50)21(4)60-41)36(35(55)37(64-42)39(56)57)63-40-33(53)31(51)29(49)20(3)59-40/h20-38,40-42,49-55H,1,10-18H2,2-9H3,(H,56,57)/t20-,21-,22+,23-,24-,25+,26-,27+,28-,29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,40-,41-,42+,45-,46+,47+,48+/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[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O)O)O)O[C@H]4CC[C@@]5([C@H]6CC[C@@H]7[C@H]8[C@@H]([C@@H]9C[C@@]8(CC[C@]7([C@@]6(CC[C@H]5C4(C)C)C)C)C(=O)O9)C(=C)C)C)C(=O)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arundo Donax (Plant) Rel Props:Source_db:cmaup_ingredients