6-Epiguttiferone J
PubChem CID: 102394034
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 6-Epiguttiferone J, Q27138666 |
|---|---|
| Topological Polar Surface Area | 91.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,5S,6S,7S)-3-[hydroxy-(3-hydroxyphenyl)methylidene]-6-methyl-1,5,7-tris(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione |
| Prediction Hob | 0.0 |
| Xlogp | 10.7 |
| Molecular Formula | C38H50O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JBEXIOMALXGGLT-RHOXKHGNSA-N |
| Fcsp3 | 0.5 |
| Logs | -4.327 |
| Rotatable Bond Count | 10.0 |
| Logd | 5.991 |
| Compound Name | 6-Epiguttiferone J |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 586.366 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 586.366 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 586.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.43269641395349 |
| Inchi | InChI=1S/C38H50O5/c1-24(2)12-11-19-36(9)29(16-15-25(3)4)23-37(20-17-26(5)6)33(41)31(32(40)28-13-10-14-30(39)22-28)34(42)38(36,35(37)43)21-18-27(7)8/h10,12-15,17-18,22,29,39-40H,11,16,19-21,23H2,1-9H3/t29-,36-,37-,38+/m0/s1 |
| Smiles | CC(=CCC[C@]1([C@H](C[C@]2(C(=O)C(=C(C3=CC(=CC=C3)O)O)C(=O)[C@@]1(C2=O)CC=C(C)C)CC=C(C)C)CC=C(C)C)C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Intermedia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pimpinella Magna (Plant) Rel Props:Source_db:cmaup_ingredients