Casegravol
PubChem CID: 6440521
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| Compound Synonyms | Casegravol, 74474-76-3, 8-[(E)-3,4-dihydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one, (E)-8-(3,4-Dihydroxy-3-methylbut-1-en-1-yl)-7-methoxy-2H-chromen-2-one, HY-N3545, AKOS032948893, FS-9267, 2H-1-Benzopyran-2-one, 8-((1E)-3,4-dihydroxy-3-methyl-1-butenyl)-7-methoxy-, DA-71949, CS-0023811 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | OCC/C=C/ccOC))cccc6oc=O)cc6))))))))))))O)C |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 416.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-[(E)-3,4-dihydroxy-3-methylbut-1-enyl]-7-methoxychromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 1.2 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | XVVRFNCLKCYMPH-BQYQJAHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | casegravol |
| Esol Class | Soluble |
| Functional Groups | CO, c/C=C/C, c=O, cOC, coc |
| Compound Name | Casegravol |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O5/c1-15(18,9-16)8-7-11-12(19-2)5-3-10-4-6-13(17)20-14(10)11/h3-8,16,18H,9H2,1-2H3/b8-7+ |
| Smiles | CC(CO)(/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 Casearia Graveolens (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172360481; ISBN:9788185042114