Antiarone K
PubChem CID: 42607618
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| Compound Synonyms | Antiarone K, 2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone, 2-((1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl)-1-(2,4,6-trihydroxyphenyl)ethanone, CHEBI:197190, LMPK12120278, 137196-97-5 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CCCCC21)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccOC))cccc6C[C@H][C@@H]5CC=O)ccO)cccc6O)))O))))))))CO)C)C |
| Heavy Atom Count | 29.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CC1CCC2CCCCC21)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 568.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2R)-2-(2-hydroxypropan-2-yl)-4,5-dimethoxy-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H26O7 |
| Scaffold Graph Node Bond Level | O=C(CC1CCc2ccccc21)c1ccccc1 |
| Inchi Key | KYTOWOLLYORKTN-UKRRQHHQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | antiarone k |
| Esol Class | Moderately soluble |
| Functional Groups | CO, cC(C)=O, cO, cOC |
| Compound Name | Antiarone K |
| Exact Mass | 402.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 402.168 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 402.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H26O7/c1-22(2,27)15-9-14-12(5-6-19(28-3)21(14)29-4)13(15)10-18(26)20-16(24)7-11(23)8-17(20)25/h5-8,13,15,23-25,27H,9-10H2,1-4H3/t13-,15-/m1/s1 |
| Smiles | CC(C)([C@@H]1CC2=C([C@H]1CC(=O)C3=C(C=C(C=C3O)O)O)C=CC(=C2OC)OC)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/24582402