8-Geranyloxypsoralen
PubChem CID: 5317564
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| Compound Synonyms | 8-geranyloxypsoralen, 7437-55-0, Xanthotoxol geranyl ether, 8-Geranyloxy psoralen, 71612-25-4, 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one, 9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, CHEMBL1412710, DTXSID001315117, 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9-((3,7-Dimethylocta-2,6-dien-1-yl)-oxy)-7H-furo[3,2-g]chromen-7-one, 8-geranoxy-psoralen, 9-Geranyloxypsoralen, MFCD03412052, (E)-9-((3,7-Dimethyl-2,6-octadienyl)oxy)-7H-furo(3,2-g)(1)benzopyran-7-one, MLS002472920, SCHEMBL4538668, 8-Geranyloxypsoralen (Standard), 8-geranyloxypsoralen, AldrichCPR, HY-N2262R, CHEBI:174547, SOVNCTNQAWWYAQ-OQLLNIDSSA-N, DTXCID501745028, HMS2268O12, HY-N2262, 9-((2E)-3,7-dimethylocta-2,6-dienyloxy)furano[3,2-g]chromen-2-one, BDBM50361381, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-, AKOS016009380, FG67820, 7H-Furo(3,2-g)(1)benzopyran-7-one, 9-((3,7-dimethyl-2,6-octadienyl)oxy)-, (E)-, NCGC00142593-01, NCGC00142593-02, DA-60606, MS-25150, PD125655, SMR001397031, CS-0019591, Q3599893, 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]uro[3,2-g]chromen-7-one, (E)-9-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7H-furo[3,2-g]chromen-7-one, 7H-Furo[3,2-g][1]benzopyran-7-one, 9-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-, 9-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-2H-furo[3,2-g]chromen-2-one |
|---|---|
| Ghose Rule | False |
| 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/C=CCOccoccc5ccc9oc=O)cc6))))))))))))))))/CCC=CC)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of lemon oil. Xanthotoxol geranyl ether is found in lemon and citrus. |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 570.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | B2RXH2, Q9NUW8, P00352, P16050, P15428, P51450, P08684, Q13951, P83916, Q9Y253, O94782, P56817, P43220, P63092, Q13526, Q8WZA2, Q03431, P27695, n.a. |
| Iupac Name | 9-[(2E)-3,7-dimethylocta-2,6-dienoxy]furo[3,2-g]chromen-7-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Target Id | NPT48, NPT50, NPT94, NPT792, NPT151, NPT109, NPT740 |
| Xlogp | 5.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H22O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SOVNCTNQAWWYAQ-OQLLNIDSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.2857142857142857 |
| Logs | -5.354 |
| Rotatable Bond Count | 6.0 |
| State | Solid |
| Logd | 4.512 |
| Synonyms | 8-Geranyloxypsoralen, 9-[(3,7-Dimethyl-2,6-octadienyl)oxy]-7H-furo[3,2-g][1]benzopyran-7-one, 9-Geranyloxypsoralen, Geranylxanthotoxol, Xanthotoxol geranyl ether, 8-Geranyloxy psoralen, 5-Geranoxypsoralen, Bergamottin, 8-geranyloxy-psoralen, 8-geranyloxypsoralen, 8-gernyloxypsoralen, psoralen, 8-geranyloxy |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cOC, coc |
| Compound Name | 8-Geranyloxypsoralen |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 338.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 338.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 338.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -4.4153986000000005 |
| Inchi | InChI=1S/C21H22O4/c1-14(2)5-4-6-15(3)9-11-24-21-19-17(10-12-23-19)13-16-7-8-18(22)25-20(16)21/h5,7-10,12-13H,4,6,11H2,1-3H3/b15-9+ |
| Smiles | CC(=CCC/C(=C/COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)/C)C |
| Nring | 3.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Terpene lactones |
| Np Classifier Superclass | Coumarins |
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