Epoxyaurapten
PubChem CID: 9796891
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| Compound Synonyms | Epoxyaurapten, 6',7'-Epoxyaurapten, 6',7'-Epoxy-7-geranyloxycoumarin, (E)-7-(5-(3,3-Dimethyloxiran-2-yl)-3-methylpent-2-enyloxy)-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 7-[[(2E)-5-(3,3-dimethyloxiranyl)-3-methyl-2-pentenyl]oxy]-, 2H-1-Benzopyran-2-one, 7-[[5-(3,3-dimethyloxiranyl)-3-methyl-2-pentenyl]oxy]-, (E)-, 7-((E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy)chromen-2-one, 7-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]chromen-2-one, 2H-1-Benzopyran-2-one, 7-(((2E)-5-(3,3-dimethyloxiranyl)-3-methyl-2-pentenyl)oxy)-, 2H-1-Benzopyran-2-one, 7-((5-(3,3-dimethyloxiranyl)-3-methyl-2-pentenyl)oxy)-, (E)-, 7-{[(e)-5-(3,3-dimethyl-2-oxiranyl)-3-methyl-2-pentenyl]oxy}-2h-2-chromenone, 21499-17-2 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 48.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCCCCCC3CC3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | C/C=CCOcccccc6)oc=O)cc6))))))))))))/CCCOC3C)C |
| Heavy Atom Count | 23.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OCCCCCC3CO3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 505.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(E)-5-(3,3-dimethyloxiran-2-yl)-3-methylpent-2-enoxy]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 4.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H22O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OCC=CCCC3CO3)cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KJDXYWIMMJVFLH-JLHYYAGUSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4210526315789473 |
| Logs | -4.731 |
| Rotatable Bond Count | 6.0 |
| Logd | 3.417 |
| Synonyms | epoxyaurapten |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC1OC1(C)C, c=O, cOC, coc |
| Compound Name | Epoxyaurapten |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 314.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 314.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -3.132401330434783 |
| Inchi | InChI=1S/C19H22O4/c1-13(4-8-17-19(2,3)23-17)10-11-21-15-7-5-14-6-9-18(20)22-16(14)12-15/h5-7,9-10,12,17H,4,8,11H2,1-3H3/b13-10+ |
| Smiles | C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/CCC3C(O3)(C)C |
| Nring | 3.0 |
| 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 Citrus Aurantiifolia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 4. Outgoing r'ship
FOUND_INto/from Citrus Maxima (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Citrus Paradisi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419 - 6. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2015.1027419