Taraxacin
PubChem CID: 5241825
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| Compound Synonyms | Taraxacin, 1,5,8-trimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione, Taraxacine, 1,5,8-trimethyl-3a,4-dihydroazuleno(6,5-b)furan-2,6-dione, SCHEMBL456260, CHEMBL449951, DTXSID301336861, 284666-72-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 43.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCC3C(C)CCC3CC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | CC=CC=CC=CC=O)C5=CCC%10OC%13=O)))))C)))))C |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Dihydrofurans |
| Description | Taraxacine is a member of the class of compounds known as butenolides. Butenolides are dihydrofurans with a carbonyl group at the C2 carbon atom. Taraxacine is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). Taraxacine can be found in dandelion, which makes taraxacine a potential biomarker for the consumption of this food product. |
| Scaffold Graph Node Level | OC1CC2CC3CCC(O)C3CCC2O1 |
| Classyfire Subclass | Furanones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 612.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1,5,8-trimethyl-3a,4-dihydroazuleno[6,5-b]furan-2,6-dione |
| Prediction Hob | 1.0 |
| Class | Dihydrofurans |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.9 |
| Superclass | Organoheterocyclic compounds |
| Subclass | Furanones |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O3 |
| Scaffold Graph Node Bond Level | O=C1C=C2C=C3C=CC(=O)C3=CCC2O1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BAHMQESJBKGPTE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.769 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.668 |
| Synonyms | taraxacin |
| Esol Class | Very soluble |
| Functional Groups | CC1=CC(=O)C2=C(C)CC3OC(=O)C(C)=C3C=C12 |
| Compound Name | Taraxacin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 242.094 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 242.094 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 242.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.9090987999999995 |
| Inchi | InChI=1S/C15H14O3/c1-7-4-12(16)14-8(2)5-13-11(6-10(7)14)9(3)15(17)18-13/h4,6,13H,5H2,1-3H3 |
| Smiles | CC1=C2C(=CC3=C(C(=O)OC3C1)C)C(=CC2=O)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Butenolides |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Taraxacum Campylodes (Plant) Rel Props:Reference:ISBN:9788172361266; ISBN:9788172363093 - 3. Outgoing r'ship
FOUND_INto/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all