Artemisin
PubChem CID: 65030
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| Compound Synonyms | Artemisin, 481-05-0, Y1R67R7XWU, CHEBI:2852, (3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione, UNII-Y1R67R7XWU, ARTEMISIN [MI], SCHEMBL83537, CHEMBL158124, 4-HYDROXYSANTONIN [MI], DTXSID80877833, SRI-2813, (3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g]benzofuran-2,8-dione, NS00093648, C09344, Q27105849, 3a,5,5a,9b-Tetrahydro-4-hydroxy-3,5a,9-trimethylnaphtho[1,2-b]furan-2,8(3H,4H)-dione, Naphtho(1,2-b)furan-2,8(3H,4H)-dione, 3a,5,5a,9b-tetrahydro-4-hydroxy-3,5a,9-trimethyl-, (3S-(3alpha,3aalpha,4alpha,5abeta,9bbeta))- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC3CC(C)CC3C2C1 |
| Np Classifier Class | Eudesmane sesquiterpenoids |
| Deep Smiles | O[C@H]C[C@@]C)C=CC=O)C=C6[C@@H][C@@H]%10[C@H]C)C=O)O5))))))C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCC3CC(O)OC3C2C1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 530.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3S,3aR,4S,5aS,9bS)-4-hydroxy-3,5a,9-trimethyl-3a,4,5,9b-tetrahydro-3H-benzo[g][1]benzofuran-2,8-dione |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2CCC3CC(=O)OC3C2=C1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LUHMMHZLDLBAKX-DBIGVJDZSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.6 |
| Logs | -4.563 |
| Rotatable Bond Count | 0.0 |
| Logd | 4.039 |
| Synonyms | 7-hydroxysantonin (artemisin), alpha-hydroxysantonin, artemisin |
| Esol Class | Soluble |
| Functional Groups | CC1=C(C)CC=CC1=O, CO, COC(C)=O |
| Compound Name | Artemisin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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 |
| Esol | -2.1844909999999995 |
| Inchi | InChI=1S/C15H18O4/c1-7-9(16)4-5-15(3)6-10(17)11-8(2)14(18)19-13(11)12(7)15/h4-5,8,10-11,13,17H,6H2,1-3H3/t8-,10-,11+,13-,15+/m0/s1 |
| Smiles | C[C@H]1[C@@H]2[C@H](C[C@]3(C=CC(=O)C(=C3[C@H]2OC1=O)C)C)O |
| Nring | 7.0 |
| 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 Cina (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Hopea Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Scabiosa Atropurpurea (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Yucca Aloifolia (Plant) Rel Props:Source_db:npass_chem_all