Artemisinin B
PubChem CID: 126891
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| Compound Synonyms | Artemisinin B, 145941-07-7, 2-[(1S,4R,4aS,8R,8aR)-8,8a-dihydroxy-4,7-dimethyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid, 1-Naphthaleneacetic acid, 1,2,3,4,4a,5,8,8a-octahydro-8,8a-dihydroxy-4,7-dimethyl-alpha-methylene-, (1S-(1alpha,4beta,4abeta,8beta,8abeta))-, DTXSID60932732, 2-(8,8a-Dihydroxy-4,7-dimethyl-1,2,3,4,4a,5,8,8a-octahydronaphthalen-1-yl)prop-2-enoic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 77.8 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Arteminisin |
| Deep Smiles | C[C@@H]CC[C@H][C@@][C@H]6CC=C[C@H]6O))C)))))O))C=C)C=O)O |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 439.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | 2-[(1S,4R,4aS,8R,8aR)-8,8a-dihydroxy-4,7-dimethyl-2,3,4,4a,5,8-hexahydro-1H-naphthalen-1-yl]prop-2-enoic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O4 |
| Scaffold Graph Node Bond Level | C1=CCC2CCCCC2C1 |
| Inchi Key | PVBSTLWHHZPUSK-JDRMZHCHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | artemisinin b |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(=O)O, CC=C(C)C, CO |
| Compound Name | Artemisinin B |
| 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 | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O4/c1-8-4-7-12(10(3)14(17)18)15(19)11(8)6-5-9(2)13(15)16/h5,8,11-13,16,19H,3-4,6-7H2,1-2H3,(H,17,18)/t8-,11+,12+,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@H]([C@@]2([C@H]1CC=C([C@H]2O)C)O)C(=C)C(=O)O |
| 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:Reference:ISBN:9788172362089