Deoxyartemisinin
PubChem CID: 12814879
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| Compound Synonyms | Deoxyartemisinin, 72826-63-2, Deoxy Artemisinin, (3R,3AS,3a1R,6R,6aS,9S,10aS)-3,6,9-trimethyldecahydro-2H-3a1,9-epoxyoxepino[4,3,2-ij]isochromen-2-one, 2-deoxyartemisinin, J59T2407WZ, (1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one, Desoxyartemisinin, Artemisinin, deoxy, Hydroarteannuin, UNII-J59T2407WZ, (3R,3AS,3A1R,6R,6AS,9S,10AS)-3,6,9-TRIMETHYLDECAHYDRO-2H-3A1,9-EPOXYOXEPINO(4,3,2-IJ)ISOCHROMEN-2-ONE, Qing Hau Sau III, QINGHAOSU III, CHEMBL331309, SCHEMBL23598552, AKOS027282466, CS-W014047, HY-W013331, DA-62773, Q27281229, (3R,3aS,6R,6aS,9S,10aS,10bR)-Octahydro-3,6,9-trimethyl-10aH-9,10b-epoxypyrano[4,3,2-jk][2]benzoxepin-2(3H)-one, AldrichCPR, (3R,3aS,6R,6aS,9S,10aS,10bR)-Octahydro-3,6,9-trimethyl-10aH-9,10b-epoxypyrano[4,3,2-jk][2]benzoxepin-2(3H)-one, Deoxyarteannuin, Deoxy artemisinin, 10aH-9,10b-Epoxypyrano(4,3,2-jk)(2)benzoxepin-2(3H)-one, octahydro-3,6,9-trimethyl-, (3R-(3alpha,3abeta,6beta,6abeta,9beta,10aalpha,10bbeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCC3CCC4CC(C1)C32C4 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | C[C@@H]CC[C@@H][C@@][C@H]6CC[C@@]O6)O[C@H]7OC=O)[C@@H]%11C))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Dioxolopyrans |
| Scaffold Graph Node Level | OC1CC2CCCC3CCC4OC(O1)C32O4 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 436.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (1S,4S,5R,8S,9R,12S,13R)-1,5,9-trimethyl-11,14,15-trioxatetracyclo[10.2.1.04,13.08,13]pentadecan-10-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | O=C1CC2CCCC3CCC4OC(O1)C32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZQGMLVQZBIKKMP-NNWCWBAJSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.9333333333333332 |
| Logs | -1.756 |
| Rotatable Bond Count | 0.0 |
| Logd | 0.802 |
| Synonyms | deoxyartemisinin |
| Esol Class | Soluble |
| Functional Groups | C[C@@]1(C)OC[C@H](OC(C)=O)O1 |
| Compound Name | Deoxyartemisinin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 266.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 266.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 266.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.2867894 |
| Inchi | InChI=1S/C15H22O4/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-15/h8-11,13H,4-7H2,1-3H3/t8-,9-,10+,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2[C@H](C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(O4)C)C |
| Nring | 2.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients