Offwlzvjuhobdo-jorpyxkzsa-
PubChem CID: 11187132
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | OFFWLZVJUHOBDO-JORPYXKZSA-, scabrolide E, CHEMBL519725, (1R,3R,6Z,9S,13S,17S)-17-Hydroxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione, InChI=1/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15-,16+,17-,19-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 663.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,3R,6Z,9S,13S,17S)-17-hydroxy-1-methyl-9-prop-1-en-2-yl-4,16-dioxatricyclo[11.2.1.13,6]heptadec-6-ene-5,11,14-trione |
| Prediction Hob | 1.0 |
| Xlogp | 0.9 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OFFWLZVJUHOBDO-JORPYXKZSA-N |
| Fcsp3 | 0.631578947368421 |
| Logs | -1.813 |
| Rotatable Bond Count | 1.0 |
| Logd | 0.228 |
| Compound Name | Offwlzvjuhobdo-jorpyxkzsa- |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 348.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 348.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 348.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -2.5199490000000004 |
| Inchi | InChI=1S/C19H24O6/c1-10(2)11-4-5-13-17(22)16(24-18(13)23)9-19(3)8-14(21)15(25-19)7-12(20)6-11/h5,11,15-17,22H,1,4,6-9H2,2-3H3/b13-5-/t11-,15-,16+,17-,19-/m0/s1 |
| Smiles | CC(=C)[C@H]1C/C=C\2/[C@@H]([C@@H](C[C@@]3(CC(=O)[C@@H](O3)CC(=O)C1)C)OC2=O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Lythrum Salicaria (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Torilis Japonica (Plant) Rel Props:Source_db:cmaup_ingredients