(2S,4R,8S,9R,12S)-11-hydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione
PubChem CID: 21148461
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | MLS000574930, CHEMBL1723340, HMS2268P06, NCGC00247459-01, SMR001215925 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC(C2CC3CC(C)CC4CC(C)CC2C43)C1 |
| Np Classifier Class | Quassinoids |
| Deep Smiles | OC[C@][C@@H]OC=O)C[C@H]6[C@@H]C)C=O)C=C%10[C@@]C%11)C)[C@H]OC=O)C=C5C))))))))O |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC2CC(O)OC3CC(C4CCC(O)O4)C(C1)C23 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 794.0 |
| Database Name | imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | Q96QE3, O94925, n.a. |
| Iupac Name | (2S,4R,8S,9R,12S)-11-hydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O7 |
| Scaffold Graph Node Bond Level | O=C1C=C2C(C3C=CC(=O)O3)CC3OC(=O)CC(C1)C23 |
| Inchi Key | SRNFRTSVHROPLE-ZUHTXRHNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | shinjulactone b |
| Esol Class | Soluble |
| Functional Groups | CC(=O)OC, CC(C)=C(O)C(C)=O, CC1=CC(=O)OC1, CO |
| Compound Name | (2S,4R,8S,9R,12S)-11-hydroxy-12-(hydroxymethyl)-2,9-dimethyl-2-[(2S)-3-methyl-5-oxo-2H-furan-2-yl]-5-oxatricyclo[6.3.1.04,12]dodec-1(11)-ene-6,10-dione |
| Exact Mass | 362.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 362.137 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 362.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O7/c1-8-4-12(21)26-17(8)18(3)6-11-19(7-20)10(5-13(22)25-11)9(2)14(23)15(24)16(18)19/h4,9-11,17,20,24H,5-7H2,1-3H3/t9-,10+,11-,17+,18+,19-/m1/s1 |
| Smiles | C[C@@H]1[C@@H]2CC(=O)O[C@H]3[C@@]2(C(=C(C1=O)O)[C@@](C3)(C)[C@@H]4C(=CC(=O)O4)C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Triterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Ailanthus Altissima (Plant) Rel Props:Source_db:npass_chem_all