Myrsellinol
PubChem CID: 188481
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| Compound Synonyms | Myrsellinol, 63187-30-4, 2H-1-Benzopyran-2-one, 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methyl-2-butenyl)-, DTXSID40979185, 7-(2,3-Dihydroxy-3-methylbutoxy)-8-(3-methylbut-2-en-1-yl)-2H-1-benzopyran-2-one |
|---|---|
| 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 | CC=CCccOCCCO)C)C))O))))cccc6oc=O)cc6))))))))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 504.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-(2,3-dihydroxy-3-methylbutoxy)-8-(3-methylbut-2-enyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H24O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | WCRIXDCUKSRGRM-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | myrsellinol |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, CO, c=O, cOC, coc |
| Compound Name | Myrsellinol |
| Exact Mass | 332.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 332.4 |
| 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 |
| Inchi | InChI=1S/C19H24O5/c1-12(2)5-8-14-15(23-11-16(20)19(3,4)22)9-6-13-7-10-17(21)24-18(13)14/h5-7,9-10,16,20,22H,8,11H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=CC2=C1OC(=O)C=C2)OCC(C(C)(C)O)O)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 Medicago Sativa (Plant) Rel Props:Reference:ISBN:9788172362461; ISBN:9788185042145