Murraol
PubChem CID: 15593213
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| Compound Synonyms | Murraol, 109741-38-0, 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one, 8-((E)-3-hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one, starbld0000818, 2H-1-Benzopyran-2-one, 8-[(1E)-3-hydroxy-3-methyl-1-butenyl]-7-methoxy-, 8-[(1E)-3-Hydroxy-3-methyl-1-buten-1-yl]-7-methoxy-2H-1-benzopyran-2-one, HY-N3231, AKOS040762076, DA-75814, FS-10127, CS-0023672, F92834 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6/C=C/CO)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 | 397.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(E)-3-hydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | MDKAWXCQYALXRL-CMDGGOBGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | murraol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, c=O, cOC, coc |
| Compound Name | Murraol |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| 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 |
| Inchi | InChI=1S/C15H16O4/c1-15(2,17)9-8-11-12(18-3)6-4-10-5-7-13(16)19-14(10)11/h4-9,17H,1-3H3/b9-8+ |
| Smiles | CC(C)(/C=C/C1=C(C=CC2=C1OC(=O)C=C2)OC)O |
| 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 Cnidium Monnieri (Plant) Rel Props:Reference:ISBN:9788185042138 - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042138