Picrasinoside G
PubChem CID: 44576020
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Picrasinoside G, CHEMBL451590 |
|---|---|
| Topological Polar Surface Area | 185.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | (1S,2S,6S,7S,9R,11S,13R,14S,15R,16S,17R)-14,16-dihydroxy-4,15-dimethoxy-2,6,14,17-tetramethyl-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-3-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Molecular Formula | C28H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NHIZFLSBBFUPBP-IEXRRDQFSA-N |
| Fcsp3 | 0.8928571428571429 |
| Logs | -3.077 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.283 |
| Compound Name | Picrasinoside G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.789517600000003 |
| Inchi | InChI=1S/C28H44O12/c1-11-7-13(36-5)23(34)26(2)12(11)8-16-27(3)15(28(4,35)24(37-6)21(33)22(26)27)9-17(39-16)40-25-20(32)19(31)18(30)14(10-29)38-25/h7,11-12,14-22,24-25,29-33,35H,8-10H2,1-6H3/t11-,12+,14-,15-,16-,17+,18-,19+,20-,21+,22-,24-,25+,26+,27-,28+/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)O)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 - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients