8-(1-Hydroxy-3-methyl-2-oxobutyl)-7-methoxychromen-2-one
PubChem CID: 5319956
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| Compound Synonyms | CHEMBL3426684 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6CC=O)CC)C)))O)))oc=O)cc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 414.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-(1-hydroxy-3-methyl-2-oxobutyl)-7-methoxychromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.0 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | QPXQLCIYAJVXPH-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.3333333333333333 |
| Logs | -3.144 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.45 |
| Synonyms | murpaniculol, murranganon |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CO, c=O, cOC, coc |
| Compound Name | 8-(1-Hydroxy-3-methyl-2-oxobutyl)-7-methoxychromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 276.1 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 276.1 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 276.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Esol | -1.8479855999999995 |
| Inchi | InChI=1S/C15H16O5/c1-8(2)13(17)14(18)12-10(19-3)6-4-9-5-7-11(16)20-15(9)12/h4-8,14,18H,1-3H3 |
| Smiles | CC(C)C(=O)C(C1=C(C=CC2=C1OC(=O)C=C2)OC)O |
| 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 Murraya Alata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all