Garcinielliptone L
PubChem CID: 11752069
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | GARCINIELLIPTONE L, (1S,4R,8R,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo(6.3.1.02,6)dodec-2(6)-ene-7,12-dione, (1S,4R,8R,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione, CHEMBL484649, 798570-66-8 |
|---|---|
| Topological Polar Surface Area | 80.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,4R,8R,10S)-4-(2-hydroxypropan-2-yl)-9,9-dimethyl-8,10-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-3-oxatricyclo[6.3.1.02,6]dodec-2(6)-ene-7,12-dione |
| Prediction Hob | 0.0 |
| Xlogp | 6.1 |
| Molecular Formula | C30H44O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VSDIWXQPEDKOLG-JXJYVRBQSA-N |
| Fcsp3 | 0.7 |
| Logs | -4.961 |
| Rotatable Bond Count | 7.0 |
| Logd | 5.304 |
| Compound Name | Garcinielliptone L |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 484.319 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 484.319 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 484.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.219697400000002 |
| Inchi | InChI=1S/C30H44O5/c1-17(2)11-12-20-16-29(23(31)19(5)6)25-21(15-22(35-25)28(9,10)34)24(32)30(26(29)33,27(20,7)8)14-13-18(3)4/h11,13,19-20,22,34H,12,14-16H2,1-10H3/t20-,22+,29+,30+/m0/s1 |
| Smiles | CC(C)C(=O)[C@@]12C[C@@H](C([C@@](C1=O)(C(=O)C3=C2O[C@H](C3)C(C)(C)O)CC=C(C)C)(C)C)CC=C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients