7-Geranyloxy-6-methoxycoumarin
PubChem CID: 5319406
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| Compound Synonyms | 7-Geranyloxy-6-methoxycoumarin, 28587-43-1, 7-O-Geranylscopoletin, 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one, 2H-1-Benzopyran-2-one, 7-[[(2E)-3,7-dimethyl-2,6-octadien-1-yl]oxy]-6-methoxy-, CHEMBL2346913, 6-Methoxyaurapten, 7-O-Geranyl-esculetin, SCHEMBL22922167, HY-N2746, BDBM50490819, (E)-7-((3,7-Dimethyl-2,6-octadienyl)oxy)-6-methoxy-2H-1-benzopyran-2-one, AKOS022184901, 2H-1-Benzopyran-2-one, 7-((3,7-dimethyl-2,6-octadienyl)oxy)-6-methoxy-, (E)-, DA-49976, MS-24925, PD125384, CS-0023248, G13370, 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxy-chromen-2-one, (E)-7-((3,7-Dimethylocta-2,6-dien-1-yl)oxy)-6-methoxy-2H-chromen-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 | COcccccc=O)oc6cc%10OC/C=C/CCC=CC)C)))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 514.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q9Y6M9 |
| Iupac Name | 7-[(2E)-3,7-dimethylocta-2,6-dienoxy]-6-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H24O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | NLNMITFNBJXRRP-XNTDXEJSSA-N |
| Silicos It Class | Poorly soluble |
| Fcsp3 | 0.35 |
| Logs | -5.793 |
| Rotatable Bond Count | 7.0 |
| Logd | 4.01 |
| Synonyms | 6 methoxy 7-geranyloxy coumarin |
| Esol Class | Moderately soluble |
| Functional Groups | C/C=C(/C)C, CC=C(C)C, c=O, cOC, coc |
| Compound Name | 7-Geranyloxy-6-methoxycoumarin |
| 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 |
| Lipinski Rule Of 5 | True |
| Esol | -3.9400629333333335 |
| Inchi | InChI=1S/C20H24O4/c1-14(2)6-5-7-15(3)10-11-23-19-13-17-16(12-18(19)22-4)8-9-20(21)24-17/h6,8-10,12-13H,5,7,11H2,1-4H3/b15-10+ |
| Smiles | CC(=CCC/C(=C/COC1=C(C=C2C=CC(=O)OC2=C1)OC)/C)C |
| Nring | 2.0 |
| 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 Aegle Marmelos (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artemisia Scoparia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Limonia Acidissima (Plant) Rel Props:Reference:ISBN:9788171360536 - 5. Outgoing r'ship
FOUND_INto/from Murraya Siamensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Rosa Transmorrisonensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all