Artemidiol
PubChem CID: 23246261
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| Compound Synonyms | Artemidiol, 54963-30-3, 3-(1,2-Dihydroxybutyl)-1H-2-benzopyran-1-one, 3-(1,2-dihydroxybutyl)-1H-isochromen-1-one, CHEBI:174201, DTXSID401246580, 3-(1,2-dihydroxybutyl)isochromen-1-one, DB-347357, 1H-2-Benzopyran-1-one, 3-(1,2-dihydroxybutyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 66.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC2CCCCC12 |
| Np Classifier Class | Isocoumarins |
| Deep Smiles | CCCCcccccccc6c=O)o%10))))))))))O))O |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Isocoumarins and derivatives |
| Scaffold Graph Node Level | OC1OCCC2CCCCC21 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 323.0 |
| Database Name | hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309 |
| Iupac Name | 3-(1,2-dihydroxybutyl)isochromen-1-one |
| Class | Isocoumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.3 |
| Superclass | Phenylpropanoids and polyketides |
| Gsk 4 400 Rule | True |
| Molecular Formula | C13H14O4 |
| Scaffold Graph Node Bond Level | O=c1occc2ccccc12 |
| Inchi Key | CRXSSRPVDGICML-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Synonyms | 3-(1,2-Dihydroxybutyl)-1H-2-benzopyran-1-one, artemidiol |
| Esol Class | Soluble |
| Functional Groups | CO, c=O, coc |
| Compound Name | Artemidiol |
| Kingdom | Organic compounds |
| Exact Mass | 234.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 234.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 234.25 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C13H14O4/c1-2-10(14)12(15)11-7-8-5-3-4-6-9(8)13(16)17-11/h3-7,10,12,14-15H,2H2,1H3 |
| Smiles | CCC(C(C1=CC2=CC=CC=C2C(=O)O1)O)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Isocoumarins and derivatives |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Dracunculus (Plant) Rel Props:Reference:ISBN:9788172360481