Pabularinone
PubChem CID: 14521099
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| Compound Synonyms | isoheraclenin, Pabularinone, Isooxyimperatorin, Imperatorin oxide, A6C71BMQ2P, UNII-A6C71BMQ2P, 4889-31-0, 9-(3-Methyl-2-oxobutoxy)-7H-furo(3,2-g)(1)benzopyran-7-one, 5-Benzofuranacrylic acid, 6-hydroxy-7-(3-methyl-2-oxobutoxy)-, delta-lactone, 5-BENZOFURANACRYLIC ACID, 6-HYDROXY-7-(3-METHYL-2-OXOBUTOXY)-, .DELTA.-LACTONE, 9-(3-methyl-2-oxobutoxy)furo(3,2-g)chromen-7-one, 9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one, MLS002472924, CHEMBL1725773, HMS2270H06, SMR001397035, Q27896147 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCC3CC2C1 |
| Np Classifier Class | Furocoumarins, Simple coumarins |
| Deep Smiles | O=ccccco6)cOCC=O)CC)C)))))ccc6)cco5 |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCOC3CC2O1 |
| Classyfire Subclass | Furanocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 456.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 9-(3-methyl-2-oxobutoxy)furo[3,2-g]chromen-7-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H14O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3ccoc3cc2o1 |
| Inchi Key | SVPDNNKLQWHTPC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | isoheraclenin, isooxyimperatorin, pabularinone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, c=O, cOC, coc |
| Compound Name | Pabularinone |
| Exact Mass | 286.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 286.084 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 286.28 |
| 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 |
| Inchi | InChI=1S/C16H14O5/c1-9(2)12(17)8-20-16-14-11(5-6-19-14)7-10-3-4-13(18)21-15(10)16/h3-7,9H,8H2,1-2H3 |
| Smiles | CC(C)C(=O)COC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2 |
| 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 Ammi Majus (Plant) Rel Props:Reference:ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Heracleum Candicans (Plant) Rel Props:Reference:ISBN:9788185042084 - 3. Outgoing r'ship
FOUND_INto/from Heracleum Lanatum (Plant) Rel Props:Reference:ISBN:9788185042084 - 4. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:ISBN:9788172362461 - 5. Outgoing r'ship
FOUND_INto/from Prangos Pabularia (Plant) Rel Props:Reference:ISBN:9788185042084