Perennisoside I
PubChem CID: 24879335
Connections displayed (default: 10).
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| Compound Synonyms | PERENNISOSIDE I, CHEMBL449236, 1020560-07-9 |
|---|---|
| Topological Polar Surface Area | 327.0 |
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 73.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2070.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 25.0 |
| Iupac Name | [(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl] (4aS,6aR,6aS,6bR,8aR,9R,10R,11S,12aR,14bS)-9-(acetyloxymethyl)-10,11-dihydroxy-2,2,6a,6b,9,12a-hexamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C52H82O21 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IXKGHYXQFAQYES-REZJCBJGSA-N |
| Fcsp3 | 0.903846153846154 |
| Logs | -3.611 |
| Rotatable Bond Count | 14.0 |
| Logd | 1.673 |
| Compound Name | Perennisoside I |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1042.53 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1042.53 |
| Hydrogen Bond Acceptor Count | 21.0 |
| Molecular Weight | 1043.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 25.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.259583399999998 |
| Inchi | InChI=1S/C52H82O21/c1-23-33(57)36(60)38(62)43(68-23)72-41-40(71-44-39(63)37(61)34(58)29(20-53)69-44)35(59)30(21-66-24(2)54)70-45(41)73-46(65)52-16-14-47(4,5)18-27(52)26-10-11-32-48(6)19-28(56)42(64)49(7,22-67-25(3)55)31(48)12-13-51(32,9)50(26,8)15-17-52/h10,23,27-45,53,56-64H,11-22H2,1-9H3/t23-,27-,28-,29+,30+,31+,32+,33-,34+,35+,36+,37-,38+,39+,40-,41+,42-,43-,44-,45-,48-,49-,50+,51+,52-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2OC(=O)[C@@]34CC[C@@]5(C(=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H]([C@@]7(C)COC(=O)C)O)O)C)C)[C@@H]3CC(CC4)(C)C)C)COC(=O)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bellis Perennis (Plant) Rel Props:Source_db:npass_chem_all