Maxima isoflavone C
PubChem CID: 343080
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| Compound Synonyms | Maxima isoflavone C, 10489-51-7, Maximaisoflavone C, W2V5S8JT1B, NSC382027, UNII-W2V5S8JT1B, NSC 382027, NSC-382027, 3-(6-Methoxy-1,3-benzodioxol-5-yl)-7-((3-methyl-2-butenyl)oxy)-4H-chromen-4-one, 3-(6-methoxy-2H-1,3-benzodioxol-5-yl)-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one, 3-(6-Methoxybenzo[d][1,3]dioxol-5-yl)-7-((3-methylbut-2-en-1-yl)oxy)-4H-chromen-4-one, MAXIMA SUBSTANCE C, 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-(3-methylbut-2-enoxy)chromen-4-one, CHEMBL1966368, DTXSID90146805, LMPK12050068, 4H-1-Benzopyran-4-one,3-(6-methoxy-1,3-benzodioxol-5-yl)-7-[(3-methyl-2-buten-1-yl)oxy]-, NCI60_003637, DS-005359, ISOFLAVONE, 2'-METHOXY-7-((3-METHYL-2-BUTENYL)OXY)-4',5'-(METHYLENEDIOXY)-, 3-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-7-((3-METHYL-2-BUTEN-1-YL)OXY)-4H-1-BENZOPYRAN-4-ONE, 4H-1-BENZOPYRAN-4-ONE, 3-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-7-((3-METHYL-2-BUTEN-1-YL)OXY)-, 4H-1-BENZOPYRAN-4-ONE, 3-(6-METHOXY-1,3-BENZODIOXOL-5-YL)-7-((3-METHYL-2-BUTENYL)OXY)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1C2CCCCC2CCC1C1CCC2CCCC2C1 |
| Np Classifier Class | Isoflavones |
| Deep Smiles | COcccOCOc5cc9ccoccc6=O))cccc6)OCC=CC)C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Isoflavonoids |
| Scaffold Graph Node Level | OC1C(C2CCC3OCOC3C2)COC2CCCCC21 |
| Classyfire Subclass | Isoflav-2-enes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 637.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-(6-methoxy-1,3-benzodioxol-5-yl)-7-(3-methylbut-2-enoxy)chromen-4-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H20O6 |
| Scaffold Graph Node Bond Level | O=c1c(-c2ccc3c(c2)OCO3)coc2ccccc12 |
| Inchi Key | HIMSTRVEHVBQCS-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 5.0 |
| Synonyms | maxima isoflavone c |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c1cOCO1, c=O, cOC, coc |
| Compound Name | Maxima isoflavone C |
| Exact Mass | 380.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 380.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 380.4 |
| 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/C22H20O6/c1-13(2)6-7-25-14-4-5-15-19(8-14)26-11-17(22(15)23)16-9-20-21(28-12-27-20)10-18(16)24-3/h4-6,8-11H,7,12H2,1-3H3 |
| Smiles | CC(=CCOC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC4=C(C=C3OC)OCO4)C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Isoflavonoids |
- 1. Outgoing r'ship
FOUND_INto/from Tephrosia Maxima (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Tephrosia Purpurea (Plant) Rel Props:Reference:ISBN:9788171360536