Eupalestin
PubChem CID: 331149
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| Compound Synonyms | Eupalestin, 73340-44-0, Conyzorigun, 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one, NSC 321478, 5,6,7,8,3'-pentamethoxy-4',5'-methylenedioxyflavone, NSC321478, DTXSID50317877, LMPK12111495, NSC-321478, 3',5,6,7,8-Pentamethoxy-4',5'-(methylenedioxy)flavone, FLAVONE,4'-METHYLENEDIOXY-5,5',6,7,8-PENTAMETHOXY-, 5,6,7,8-Tetramethoxy-2-(7-methoxybenzo[d][1,3]dioxol-5-yl)-4H-chromen-4-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 90.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC(C2CCC3CCCC3C2)CC2CCCCC12 |
| Np Classifier Class | Flavones |
| Deep Smiles | COcccccc6OCO5))))))ccc=O)cco6)cOC))ccc6OC)))OC)))OC |
| Heavy Atom Count | 30.0 |
| Classyfire Class | Flavonoids |
| Scaffold Graph Node Level | OC1CC(C2CCC3OCOC3C2)OC2CCCCC12 |
| Classyfire Subclass | O-methylated flavonoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 652.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,6,7,8-tetramethoxy-2-(7-methoxy-1,3-benzodioxol-5-yl)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H20O9 |
| Scaffold Graph Node Bond Level | O=c1cc(-c2ccc3c(c2)OCO3)oc2ccccc12 |
| Inchi Key | YPFLOZZPZVKXBX-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 5,6,7,8,5'-pentamethoxy-3',4'-methylene-dioxyflavone(eupalestin), conyzorigun, conyzorigun (=eupalestin), eupalestin |
| Esol Class | Moderately soluble |
| Functional Groups | c1cOCO1, c=O, cOC, coc |
| Compound Name | Eupalestin |
| Exact Mass | 416.111 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.111 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 416.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H20O9/c1-23-13-6-10(7-14-16(13)29-9-28-14)12-8-11(22)15-17(24-2)19(25-3)21(27-5)20(26-4)18(15)30-12/h6-8H,9H2,1-5H3 |
| Smiles | COC1=CC(=CC2=C1OCO2)C3=CC(=O)C4=C(O3)C(=C(C(=C4OC)OC)OC)OC |
| 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 Ageratum Conyzoides (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361792; ISBN:9788185042084; ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Ageratum Houstonianum (Plant) Rel Props:Reference:ISBN:9788185042114