Garcinielliptone Hf
PubChem CID: 24799155
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| Compound Synonyms | garcinielliptone HF, (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione, (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo(6.3.1)dodec-9-ene-11,12-dione, CHEMBL437028, 1007220-56-5 |
|---|---|
| Topological Polar Surface Area | 141.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 905.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,3R,6S,8S)-1,6,9-trihydroxy-3-(2-hydroxypropan-2-yl)-5,5-dimethyl-8-(3-methylbut-2-enyl)-10-(2-methylpropanoyl)-4-oxabicyclo[6.3.1]dodec-9-ene-11,12-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Is Pains | False |
| Molecular Formula | C25H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GJAHRUVUNWAUBO-QDRGSXSYSA-N |
| Fcsp3 | 0.72 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Garcinielliptone Hf |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 466.257 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 466.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 466.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.958840200000001 |
| Inchi | InChI=1S/C25H38O8/c1-13(2)9-10-24-11-15(26)23(7,8)33-16(22(5,6)31)12-25(32,21(24)30)20(29)17(19(24)28)18(27)14(3)4/h9,14-16,26,28,31-32H,10-12H2,1-8H3/t15-,16+,24-,25+/m0/s1 |
| Smiles | CC(C)C(=O)C1=C([C@@]2(C[C@@H](C(O[C@H](C[C@@](C1=O)(C2=O)O)C(C)(C)O)(C)C)O)CC=C(C)C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Garcinia Subelliptica (Plant) Rel Props:Source_db:cmaup_ingredients