Artemisitene
PubChem CID: 11000442
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| Compound Synonyms | Artemisitene, Dehydroqinghaosu, 101020-89-7, (+)-Artemisitene, 2VXA86C8WY, ARTEMISITENE [WHO-IP], (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one, (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.0?,??.0?,??]hexadecan-10-one, 3,12-EPOXY-12H-PYRANO(4,3-J)-1,2-BENZODIOXEPIN-10(3H)-ONE, OCTAHYDRO-3,6-DIMETHYL-9-METHYLENE-, (3R,5AS,6R,8AS,12S,12AR)-, UNII-2VXA86C8WY, Artemisitin, CHEMBL526138, SCHEMBL1842463, CHEBI:229058, 3,12-Epoxy-12H-pyrano(4,3-j)-1,2-benzodioxepin-10(3H)-one, octahydro-3,6-dimethyl-9-methylene-, (3R-(3alpha,5abeta,6beta,8abeta,12beta,12aR*))-, AKOS040744761, DA-61228, MS-23976, HY-122550, CS-0086678 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCC4CCCC(C1C)C42CC3 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | O=CO[C@@H]O[C@@]C)CC[C@@H][C@]7[C@H]C%11=C))CC[C@H]6C)))))OO7 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2OC3CCC4CCCC1C42OO3 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 489.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Uniprot Id | n.a. |
| Iupac Name | (1R,4S,5R,8S,12S,13R)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O5 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2OC3CCC4CCCC1C42OO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IGEBZMMCKFUABB-KPHNHPKPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -4.578 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.469 |
| Synonyms | artemisitene |
| Esol Class | Soluble |
| Functional Groups | C=C1CC2OO[C@@](C)(C)O[C@H]2OC1=O |
| Compound Name | Artemisitene |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 280.131 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 280.131 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 280.32 |
| 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 | -3.2663840000000004 |
| Inchi | InChI=1S/C15H20O5/c1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h8,10-11,13H,2,4-7H2,1,3H3/t8-,10+,11+,13-,14-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]2C(=C)C(=O)O[C@H]3[C@@]24[C@H]1CC[C@](O3)(OO4)C |
| Nring | 5.0 |
| 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 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Apiacea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all