Picrasinoside E
PubChem CID: 44576019
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| Compound Synonyms | Picrasinoside E, CHEMBL505300 |
|---|---|
| Topological Polar Surface Area | 191.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2S,6S,7S,9R,11S,13R,14S,15R,16S,17R)-14-hydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-3-oxo-11-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-4-en-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C30H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RVSPJJOFLXFFDA-BJVJGKTNSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.274 |
| Rotatable Bond Count | 7.0 |
| Logd | 0.505 |
| Compound Name | Picrasinoside E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 614.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.2835470000000004 |
| Inchi | InChI=1S/C30H46O13/c1-12-8-15(38-6)25(36)28(3)14(12)9-18-29(4)17(30(5,37)26(39-7)23(24(28)29)40-13(2)32)10-19(42-18)43-27-22(35)21(34)20(33)16(11-31)41-27/h8,12,14,16-24,26-27,31,33-35,37H,9-11H2,1-7H3/t12-,14+,16-,17-,18-,19+,20-,21+,22-,23+,24-,26-,27+,28+,29-,30+/m1/s1 |
| Smiles | C[C@@H]1C=C(C(=O)[C@]2([C@H]1C[C@@H]3[C@@]4([C@@H]2[C@@H]([C@H]([C@@]([C@@H]4C[C@@H](O3)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)(C)O)OC)OC(=O)C)C)C)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Ailanthoides (Plant) Rel Props:Source_db:cmaup_ingredients