Ferujol
PubChem CID: 6435569
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| Compound Synonyms | Ferujol, 98299-78-6, UNII-SGK3OX19I8, SGK3OX19I8, 8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one, 8-((3,7-Dimethyl-2-octenyl)oxy)-7-hydroxycoumarin, DTXSID70897601, 2H-1-Benzopyran-2-one, 8-((3,7-dimethyl-2-octenyl)oxy)-7-hydroxy-, COUMARIN, 8-((3,7-DIMETHYL-2-OCTENYL)OXY)-7-HYDROXY-, 8-(((2E)-3,7-DIMETHYLOCT-2-EN-1-YL)OXY)-7-HYDROXY-2H-CHROMEN-2-ONE, 8-((E)-3,7-dimethyloct-2-enoxy)-7-hydroxychromen-2-one, SCHEMBL3362802, DTXCID101326933, Q5445599, 8-((3,7-Dimethyloct-2-en-1-yl)oxy)-7-hydroxy-2H-chromen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCCCC/C=C/COccO)cccc6oc=O)cc6)))))))))))))/C)))))C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 452.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(E)-3,7-dimethyloct-2-enoxy]-7-hydroxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 5.3 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H24O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | ATKUFZHTQAERBN-SDNWHVSQSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ferujol |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, c=O, cO, cOC, coc |
| Compound Name | Ferujol |
| Exact Mass | 316.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 316.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 316.4 |
| 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/C19H24O4/c1-13(2)5-4-6-14(3)11-12-22-19-16(20)9-7-15-8-10-17(21)23-18(15)19/h7-11,13,20H,4-6,12H2,1-3H3/b14-11+ |
| Smiles | CC(C)CCC/C(=C/COC1=C(C=CC2=C1OC(=O)C=C2)O)/C |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Ferula Jaeschkeana (Plant) Rel Props:Reference:ISBN:9780387706375