3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one
PubChem CID: 2240
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| Compound Synonyms | 63968-64-9, Artemisinine, 3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one, GNF-PF-5671, Qing Hau Sau, (+)-Arteannuin, 497820-35-6, SR-01000783029, TNP00107, NSC369397, NSC-369397, MLS001195096, CHEMBL345083, SCHEMBL8011257, DTXSID20860789, BLUAFEHZUWYNDE-UHFFFAOYSA-N, HMS1607A03, HMS2864N18, AKOS001483011, NCGC00017227-02, NCGC00142461-01, SMR000554414, SY057423, NS00077502, SR-01000783029-3, SR-01000783029-5, 1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, 3,6,9-Trimethyloctahydro-12H-3,12-epoxypyrano[4,3-j][1,2]benzodioxepin-10(3H)-one, 11,14,15,16-Tetraoxatetracyclo[10.3.1.0(4,13).0(8,13)]hexadecan-10-one, 1,5,9-trimethyl- |
|---|---|
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 20.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | cmaup_ingredients;hmdb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Target Id | NPT149, NPT94, NPT151 |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Molecular Formula | C15H22O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BLUAFEHZUWYNDE-UHFFFAOYSA-N |
| Fcsp3 | 0.9333333333333332 |
| Logs | -4.713 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.058 |
| Synonyms | GNF-PF-5671SID26754245, Artemisinine, Quing hau sau, Quinghaosu, Arteannuin, Qinghaosu |
| Compound Name | 3,6,9-trimethyloctahydro-3,12-epoxy[1,2]dioxepino[4,3-i]isochromen-10(3H)-one |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 282.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 282.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 282.33 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Esol | -3.4174831999999995 |
| Inchi | InChI=1S/C15H22O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8-11,13H,4-7H2,1-3H3 |
| Smiles | CC1CCC2C(C(=O)OC3C24C1CCC(O3)(OO4)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
| Taxonomy Direct Parent | Terpene lactones |
- 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