Antiarone D
PubChem CID: 42607616
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| Compound Synonyms | Antiarone D, (E)-3-(4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl)-1-(2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl)prop-2-en-1-one, (E)-3-[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one, LMPK12120273, 130756-17-1 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 107.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCCCC1)C1CCCCC1 |
| Np Classifier Class | Chalcones |
| Deep Smiles | COccO)cccc6CC=CC)C)))))/C=C/C=O)ccO)cccc6O))CC=CC)C)))))O |
| Heavy Atom Count | 32.0 |
| Classyfire Class | Linear 1,3-diarylpropanoids |
| Scaffold Graph Node Level | OC(CCC1CCCCC1)C1CCCCC1 |
| Classyfire Subclass | Chalcones and dihydrochalcones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 703.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-3-[4-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 6.6 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C26H30O6 |
| Scaffold Graph Node Bond Level | O=C(C=Cc1ccccc1)c1ccccc1 |
| Inchi Key | AWQHQBODZIONFW-XYOKQWHBSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | antiarone d |
| Esol Class | Poorly soluble |
| Functional Groups | CC=C(C)C, c/C=C/C(c)=O, cO, cOC |
| Compound Name | Antiarone D |
| Exact Mass | 438.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 438.204 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 438.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C26H30O6/c1-15(2)6-10-18-17(9-13-21(28)26(18)32-5)8-12-20(27)24-23(30)14-22(29)19(25(24)31)11-7-16(3)4/h6-9,12-14,28-31H,10-11H2,1-5H3/b12-8+ |
| Smiles | CC(=CCC1=C(C=CC(=C1OC)O)/C=C/C(=O)C2=C(C=C(C(=C2O)CC=C(C)C)O)O)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Flavonoids |
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FOUND_INto/from Antiaris Toxicaria (Plant) Rel Props:Reference:ISBN:9788185042145