xanthanthusin E
PubChem CID: 10247140
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| Compound Synonyms | xanthanthusin E, CHEMBL518560 |
|---|---|
| Topological Polar Surface Area | 109.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 6-hydroxy-3,4-dioxo-5-propan-2-yl-2-[(1R)-1,3,3-trimethyl-2-oxocyclohexyl]cyclohexa-1,5-diene-1-carboxylic acid |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C19H24O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NZHWCOHRMPQNCC-LJQANCHMSA-N |
| Fcsp3 | 0.5789473684210527 |
| Logs | -3.394 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.374 |
| Compound Name | xanthanthusin E |
| 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 | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.4778490000000004 |
| Inchi | InChI=1S/C19H24O6/c1-9(2)10-13(20)11(16(23)24)12(15(22)14(10)21)19(5)8-6-7-18(3,4)17(19)25/h9,20H,6-8H2,1-5H3,(H,23,24)/t19-/m1/s1 |
| Smiles | CC(C)C1=C(C(=C(C(=O)C1=O)[C@]2(CCCC(C2=O)(C)C)C)C(=O)O)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Coleus Xanthanthus (Plant) Rel Props:Source_db:cmaup_ingredients