[1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] 3-methylbutanoate
PubChem CID: 5320400
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| Compound Synonyms | Compound NP-013786, AKOS040738924 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 78.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccccc6CC=O)CC)C)))OC=O)CCC)C)))))))oc=O)cc6 |
| Heavy Atom Count | 26.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 565.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [1-(7-methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] 3-methylbutanoate |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H24O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OBHRYPZHQYYDFI-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.45 |
| Rotatable Bond Count | 8.0 |
| Synonyms | murrangatin isovalerate |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, COC(C)=O, c=O, cOC, coc |
| Compound Name | [1-(7-Methoxy-2-oxochromen-8-yl)-3-methyl-2-oxobutyl] 3-methylbutanoate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 360.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 360.157 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 360.4 |
| 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 | -3.1793325846153855 |
| Inchi | InChI=1S/C20H24O6/c1-11(2)10-16(22)26-20(18(23)12(3)4)17-14(24-5)8-6-13-7-9-15(21)25-19(13)17/h6-9,11-12,20H,10H2,1-5H3 |
| Smiles | CC(C)CC(=O)OC(C1=C(C=CC2=C1OC(=O)C=C2)OC)C(=O)C(C)C |
| 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 Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients