1-[(2R,3R)-3-hydroperoxy-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]ethanone
PubChem CID: 25223416
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2398519 |
|---|---|
| Topological Polar Surface Area | 96.2 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 633.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | 1-[(2R,3R)-3-hydroperoxy-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]ethanone |
| Prediction Hob | 1.0 |
| Xlogp | 5.4 |
| Molecular Formula | C23H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPYURBRWMRJZNS-WZONZLPQSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -3.501 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.925 |
| Compound Name | 1-[(2R,3R)-3-hydroperoxy-5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-3,4-dihydrochromen-8-yl]ethanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 404.22 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 404.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 404.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.428422048275863 |
| Inchi | InChI=1S/C23H32O6/c1-13(2)8-7-11-23(6)18(29-27)12-17-20(25)16(10-9-14(3)4)21(26)19(15(5)24)22(17)28-23/h8-9,18,25-27H,7,10-12H2,1-6H3/t18-,23-/m1/s1 |
| Smiles | CC(=CCC[C@@]1([C@@H](CC2=C(C(=C(C(=C2O1)C(=O)C)O)CC=C(C)C)O)OO)C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Harrisonia Perforata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all