Arteannuin A
PubChem CID: 21632759
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| Compound Synonyms | ARTEANNUIN A, 82442-48-6, (1R,4R,7R,8S,12S)-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one, AKOS032948755, CS-0149092 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCCC1C32 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | C[C@@H]CC[C@@H][C@@H][C@H]6CC=C[C@@H]6OC9=O))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1OC2CCCC3CCCC1C32 |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 331.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,7R,8S,12S)-7,11-dimethyl-2-oxatricyclo[6.3.1.04,12]dodec-10-en-3-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H18O2 |
| Scaffold Graph Node Bond Level | O=C1OC2C=CCC3CCCC1C32 |
| Inchi Key | VXAMURHMZFPMIP-BGOACCFOSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | arteannuin a |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | Arteannuin A |
| Exact Mass | 206.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 206.131 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 206.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H18O2/c1-7-3-6-10-11-9(7)5-4-8(2)12(11)15-13(10)14/h4,7,9-12H,3,5-6H2,1-2H3/t7-,9+,10-,11+,12+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]2[C@@H]3[C@H]1CC=C([C@@H]3OC2=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Annua (Plant) Rel Props:Reference:ISBN:9788185042114