(3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one
PubChem CID: 10862351
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| Compound Synonyms | Pisumionoside, CHEBI:168297, DTXSID401114375, 371113-06-3, (3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one, (E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one |
|---|---|
| Topological Polar Surface Area | 157.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 606.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (E)-4-[(1R,2S,4S)-1,2-dihydroxy-2,6,6-trimethyl-4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxycyclohexyl]but-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | -1.6 |
| Molecular Formula | C19H32O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PASRVRCWYGWSDQ-FBOCVPDYSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -2.075 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.419 |
| Compound Name | (3E)-4-[(1R,2S,4S)-4-(I(2)-D-Glucopyranosyloxy)-1,2-dihydroxy-2,6,6-trimethylcyclohexyl]-3-buten-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.205 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.205 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.0159272000000004 |
| Inchi | InChI=1S/C19H32O9/c1-10(21)5-6-19(26)17(2,3)7-11(8-18(19,4)25)27-16-15(24)14(23)13(22)12(9-20)28-16/h5-6,11-16,20,22-26H,7-9H2,1-4H3/b6-5+/t11-,12+,13+,14-,15+,16+,18-,19+/m0/s1 |
| Smiles | CC(=O)/C=C/[C@@]1([C@@](C[C@H](CC1(C)C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Pisum Sativum (Plant) Rel Props:Source_db:cmaup_ingredients