Benahorin
PubChem CID: 182169
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| Compound Synonyms | Benahorin, 34155-80-1, 9-methoxy-4-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one, UNII-XG552ER50Z, XG552ER50Z, DTXSID50187759, 7H-Furo(3,2-g)(1)benzopyran-7-one,4-(1,1-dimethyl-2-propen-1-yl)-9-methoxy, 9-methoxy-4-(2-methylbut-3-en-2-yl)furo(3,2-g)chromen-7-one, SCHEMBL15756388, DTXCID60110250, IFAIUWDLBBYPMZ-UHFFFAOYSA-N, 4-(1,1-Dimethylallyl)-9-methoxy-7H-furo[3,2-g][1]benzopyran-7-one, Q27293828, 4-(1,1-Dimethyl-2-propenyl)-9-methoxy-7H-furo[3,2-g]chromen-7-one #, 9-methoxy-4-(2-methylbut-3-en-2-yl)-7H-furo[3,2-g]chromen-7-one, NCGC00384747-01!9-methoxy-4-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | C=CCccccc=O)oc6ccc%10cco5)))))OC))))))))))C)C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 467.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-methoxy-4-(2-methylbut-3-en-2-yl)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C17H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | IFAIUWDLBBYPMZ-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | benahorin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cOC, coc |
| Compound Name | Benahorin |
| Exact Mass | 284.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 284.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 284.31 |
| 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/C17H16O4/c1-5-17(2,3)13-10-6-7-12(18)21-15(10)16(19-4)14-11(13)8-9-20-14/h5-9H,1H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=C2C=CC(=O)OC2=C(C3=C1C=CO3)OC |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
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