5,7-Dimethoxy-8-(3-methyl-2-oxo-butyl)chromen-2-one
PubChem CID: 5316871
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| Compound Synonyms | Isosibiricin, 5-Methoxyisomeranzine, CHEMBL3426662, ISXFUPHLGNGMIC-UHFFFAOYSA-N, 5,7-dimethoxy-8-(3'-methyl-2'-oxobutyl)coumarin, 5,7-dimethoxy-8-(3-methyl-2-oxo-butyl)chromen-2-one, 2H-1-Benzopyran-2-one, 5,7-dimethoxy-8-(3-methyl-2-oxobutyl)- |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 61.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccOC))ccc6CC=O)CC)C)))))oc=O)cc6 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 428.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-8-(3-methyl-2-oxobutyl)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 | C16H18O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | ISXFUPHLGNGMIC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.375 |
| Logs | -2.889 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.911 |
| Synonyms | isosibiricin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cOC, coc |
| Compound Name | 5,7-Dimethoxy-8-(3-methyl-2-oxo-butyl)chromen-2-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 290.115 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.115 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 290.31 |
| 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 | -2.178933952380952 |
| Inchi | InChI=1S/C16H18O5/c1-9(2)12(17)7-11-14(20-4)8-13(19-3)10-5-6-15(18)21-16(10)11/h5-6,8-9H,7H2,1-4H3 |
| Smiles | CC(C)C(=O)CC1=C(C=C(C2=C1OC(=O)C=C2)OC)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 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 - 3. Outgoing r'ship
FOUND_INto/from Seseli Libanotis (Plant) Rel Props:Reference:ISBN:9788185042114