5-Geranyloxy-7-methoxycoumarin
PubChem CID: 6441377
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 5-Geranoxy-7-methoxycoumarin, 7380-39-4, 5-geranyloxy-7-methoxycoumarin, 5-(Geranyloxy)-7-methoxycoumarin, Herniarin, 5-(geranyloxy)-, 7-Methoxy-5-geranoxycoumarin, 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one, 5-(Geranyloxy)-Herniarin, (E)-5-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-7-methoxy-2H-chromen-2-one, 39A7K6NN3W, 5-((3,7-Dimethyl-2,6-octadienyl)oxy)-7-methoxycoumarin, Coumarin, 5-((3,7-dimethyl-2,6-octadienyl)oxy)-7-methoxy-, (E), 5-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7-methoxy-2H-chromen-2-one, 2H-1-Benzopyran-2-one, 5-((3,7-dimethyl-2,6-octadienyl)oxy)-7-methoxy-, (E)-, 5-(((2E)-3,7-dimethylocta-2,6-dien-1-yl)oxy)-7-methoxy-2H-chromen-2-one, MFCD00210506, UNII-39A7K6NN3W, SCHEMBL1714204, SCHEMBL1714211, CHEMBL4176013, CHEBI:174428, DTXSID001045382, HY-N8431, AKOS027381401, DA-70203, TS-10136, XG163780, CS-0144151, Q13461252, Coumarin, 5-[(3,7-dimethyl-2,6-octadienyl)oxy]-7-methoxy-, (E)-, 2H-1-Benzopyran-2-one, 5-[(3,7-dimethyl-2,6-octadien-1-yl)oxy]-7-methoxy-, 2H-1-Benzopyran-2-one, 5-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-7-methoxy-, 5-[(3,7-Dimethyl-2,6-octadien-1-yl)oxy]-7-methoxy-2H-1-benzopyran-2-one, 5-[[(2E)-3,7-Dimethyl-2,6-octadien-1-yl]oxy]-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC/C=C/CCC=CC)C)))))C)))))ccc6)oc=O)cc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from lime oil (Citrus aurantifolia). 5-Geranyloxy-7-methoxycoumarin is found in lime, lemon, and citrus. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5-[(2E)-3,7-dimethylocta-2,6-dienoxy]-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Terpene lactones |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WXUOSNJWDJOHGW-XNTDXEJSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.35 |
| Rotatable Bond Count | 7.0 |
| State | Solid |
| Synonyms | 5-((3,7-Dimethyl-2,6-octadienyl)oxy)-7-methoxycoumarin, 5-(Geranyloxy)-7-methoxycoumarin, 5-(Geranyloxy)-herniarin, 5-Geranoxy-7-methoxycoumarin, 5-Geranyloxy-7-methoxycoumarin, 7-Methoxy-5-geranoxycoumarin, Herniarin, 5-(geranyloxy)-, SAME, 5-geranyloxy-7-methoxy coumarin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cOC, coc |
| Compound Name | 5-Geranyloxy-7-methoxycoumarin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 328.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.167 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 328.4 |
| 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 | -3.9400629333333335 |
| Inchi | InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-18-12-16(22-4)13-19-17(18)8-9-20(21)24-19/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ |
| Smiles | CC(=CCC/C(=C/COC1=CC(=CC2=C1C=CC(=O)O2)OC)/C)C |
| 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 |
- 1. Outgoing r'ship
FOUND_INto/from Adiantum Incisum (Plant) Rel Props:Reference: - 2. Outgoing r'ship
FOUND_INto/from Citrus Aurantiifolia (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Limon (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Hansenia Weberbaueriana (Plant) Rel Props:Source_db:cmaup_ingredients