(4E)-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]cyclohex-2-en-1-one
PubChem CID: 76335966
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| Compound Synonyms | CHEMBL3114754, BDBM50447854 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 580.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Uniprot Id | P23739 |
| Iupac Name | (4E)-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]cyclohex-2-en-1-one |
| Prediction Hob | 0.0 |
| Xlogp | 0.0 |
| Molecular Formula | C19H30O7 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPBOUUUYBCDTKI-UNLFBOIASA-N |
| Fcsp3 | 0.7368421052631579 |
| Logs | -1.425 |
| Rotatable Bond Count | 5.0 |
| Logd | -0.85 |
| Compound Name | (4E)-3,5,5-trimethyl-4-[3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybutylidene]cyclohex-2-en-1-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 370.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 370.199 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 370.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8130404000000002 |
| Inchi | InChI=1S/C19H30O7/c1-10-7-12(21)8-19(3,4)13(10)6-5-11(2)25-18-17(24)16(23)15(22)14(9-20)26-18/h6-7,11,14-18,20,22-24H,5,8-9H2,1-4H3/b13-6-/t11?,14-,15-,16+,17-,18-/m1/s1 |
| Smiles | CC\1=CC(=O)CC(/C1=C\CC(C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rosa Rugosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all