(2S,4R,7R,8S,12R)-7,8,11-trihydroxy-12-(hydroxymethyl)-2-methyl-9-methylidene-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione
PubChem CID: 118708393
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| Compound Synonyms | CHEMBL3317740 |
|---|---|
| Topological Polar Surface Area | 151.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 914.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (2S,4R,7R,8S,12R)-7,8,11-trihydroxy-12-(hydroxymethyl)-2-methyl-9-methylidene-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione |
| Prediction Hob | 1.0 |
| Xlogp | -1.0 |
| Molecular Formula | C19H20O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RXOLDZSQWKIQLN-XCTNIOIESA-N |
| Fcsp3 | 0.5263157894736842 |
| Logs | -3.084 |
| Rotatable Bond Count | 2.0 |
| Logd | 0.004 |
| Compound Name | (2S,4R,7R,8S,12R)-7,8,11-trihydroxy-12-(hydroxymethyl)-2-methyl-9-methylidene-2-[(2R)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 392.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 392.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 392.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.5295320000000001 |
| Inchi | InChI=1S/C19H20O9/c1-7-4-10(21)28-15(7)17(3)5-9-18(6-20)13(17)12(23)11(22)8(2)19(18,26)14(24)16(25)27-9/h4,9,14-15,20,23-24,26H,2,5-6H2,1,3H3/t9-,14+,15-,17+,18-,19+/m1/s1 |
| Smiles | CC1=CC(=O)O[C@H]1[C@]2(C[C@@H]3[C@@]4(C2=C(C(=O)C(=C)[C@@]4([C@H](C(=O)O3)O)O)O)CO)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Eurycoma Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients