Antiarone J
PubChem CID: 42607617
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| Compound Synonyms | Antiarone J, 2-[(1S,2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone, 2-((1S,2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-1-yl)-1-(2,4,6-trihydroxyphenyl)ethanone, CHEBI:186474, LMPK12120277, 137196-96-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 127.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CC1CCC2CCCCC21)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccCC=CC)C))))cccc6O))C[C@H][C@@H]5CC=O)ccO)cccc6O)))O))))))))CO)C)C |
| Heavy Atom Count | 33.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC(CC1CCC2CCCCC21)C1CCCCC1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 2-[(1S,2R)-4-hydroxy-2-(2-hydroxypropan-2-yl)-5-methoxy-6-(3-methylbut-2-enyl)-2,3-dihydro-1H-inden-1-yl]-1-(2,4,6-trihydroxyphenyl)ethanone |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H32O7 |
| Scaffold Graph Node Bond Level | O=C(CC1CCc2ccccc21)c1ccccc1 |
| Inchi Key | ZCVGLTYGHRXWLX-IEBWSBKVSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | antiarone j |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, CO, cC(C)=O, cO, cOC |
| Compound Name | Antiarone J |
| Exact Mass | 456.215 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 456.215 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 456.5 |
| Gi Absorption | False |
| 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/C26H32O7/c1-13(2)6-7-14-8-16-17(12-22(30)23-20(28)9-15(27)10-21(23)29)19(26(3,4)32)11-18(16)24(31)25(14)33-5/h6,8-10,17,19,27-29,31-32H,7,11-12H2,1-5H3/t17-,19-/m1/s1 |
| Smiles | CC(=CCC1=CC2=C(C[C@H]([C@@H]2CC(=O)C3=C(C=C(C=C3O)O)O)C(C)(C)O)C(=C1OC)O)C |
| 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:ISBN:9788185042145