Murrayone
PubChem CID: 5319964
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| Compound Synonyms | Murrayone, 19668-69-0, 7-methoxy-8-(3-methyl-2-oxobut-3-enyl)chromen-2-one, DTXSID90415765, murrayon, 6,8,3',4'-tetramethoxyflavone, DTXCID60366614, HY-N2558, AKOS037514747, AC-34342, DA-65709, MS-23638, CS-0022890, 7-methoxy-8-(3-methyl-2-oxobut-3-enyl)-2H-chromen-2-one, 7-methoxy-8-(3-methyl-2-oxobut-3-en-1-yl)-2H-chromen-2-one, 7-METHOXY-8-(3-METHYL-2-OXOBUT-3-EN-1-YL)CHROMEN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6CC=O)C=C)C)))))oc=O)cc6 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 424.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-methoxy-8-(3-methyl-2-oxobut-3-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H14O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IISMOXLSZASLDD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2 |
| Logs | -3.482 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.187 |
| Synonyms | murrayone, murrayone [7-methoxy-8-(3-butenyl-3-methyl-2-oxo)coumarin] |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C(C)=O, c=O, cOC, coc |
| Compound Name | Murrayone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 258.089 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 258.089 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 258.269 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.051866284210526 |
| Inchi | InChI=1S/C15H14O4/c1-9(2)12(16)8-11-13(18-3)6-4-10-5-7-14(17)19-15(10)11/h4-7H,1,8H2,2-3H3 |
| Smiles | CC(=C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Exotica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all