Artemisinin G
PubChem CID: 641668
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| Compound Synonyms | Artemisinin G, [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate, Acetic acid 4,7-dimethyl-8-oxo-octahydro-1,9-dioxa-cyclopenta[d]naphthalen-10-yl ester, (3aR,4S,6aR,10R,10aS)-4,7-dimethyl-8-oxooctahydro-2H-furo[3,2-i]isochromen-10-yl rel-acetate, 8H,10H-furo[3,2-i][2]benzopyran-8-one, 10-(acetyloxy)octahydro-4,7-dimethyl-, (3aS,4R,6aS,10S,10aR)-, Acetic acid 4,7-dimethyl-8-oxo-octahydro-1,9-dioxa-cyclopenta(d)naphthalen-10-yl ester, ((3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo(3,2-i)isochromen-10-yl) acetate, (3aR,4S,6aR,10R,10aS)-4,7-dimethyl-8-oxooctahydro-2H-furo(3,2-i)isochromen-10-yl rel-acetate, 8H,10H-furo(3,2-i)(2)benzopyran-8-one, 10-(acetyloxy)octahydro-4,7-dimethyl-, (3aS,4R,6aS,10S,10aR)-, 98379-74-9 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC23CCCC2CCCC3C1 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | CC=O)O[C@H]OC=O)[C@@H][C@H][C@@]6OCC[C@H]5[C@H]C)CC9)))))))))C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CC2CCCC3CCOC32CO1 |
| Classyfire Subclass | Delta valerolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 434.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3aS,4R,6aS,7R,10S,10aR)-4,7-dimethyl-8-oxo-3,3a,4,5,6,6a,7,10-octahydro-2H-furo[3,2-i]isochromen-10-yl] acetate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O5 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3CCOC32CO1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GUSFNHMDMCPUPO-DYLBMRNYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8666666666666667 |
| Logs | -3.87 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.083 |
| Synonyms | artemisinin g |
| Esol Class | Soluble |
| Functional Groups | CC(=O)O[C@H](C)OC(C)=O, COC |
| Compound Name | Artemisinin G |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| 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 |
| Esol | -2.9074831999999993 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-5-12-9(2)13(17)20-14(19-10(3)16)15(12)11(8)6-7-18-15/h8-9,11-12,14H,4-7H2,1-3H3/t8-,9-,11+,12+,14+,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@@H]([C@@]23[C@H]1CCO3)OC(=O)C)C |
| Nring | 3.0 |
| 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:Source_db:cmaup_ingredients;npass_chem_all