CID 12309873
PubChem CID: 12309873
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| Compound Synonyms | 16117-33-2, 4-butan-2-yl-5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one, 5,7-Dihydroxy-6-(3-methyl-2-butenyl)-8-(2-methyl-1-oxobutyl)-4-(1-methylpropyl)-2H-1-benzopyran-2-on |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 83.8 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | CCCC=O)ccO)cCC=CC)C))))ccc6oc=O)cc6CCC))C))))))))O))))))C |
| Heavy Atom Count | 28.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 645.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-butan-2-yl-5,7-dihydroxy-8-(2-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 6.0 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C23H30O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Inchi Key | YYAFOTWMPGOEDC-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | ferruol a |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cC(C)=O, cO, coc |
| Compound Name | CID 12309873 |
| Exact Mass | 386.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 386.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 386.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C23H30O5/c1-7-13(5)16-11-17(24)28-23-18(16)21(26)15(10-9-12(3)4)22(27)19(23)20(25)14(6)8-2/h9,11,13-14,26-27H,7-8,10H2,1-6H3 |
| Smiles | CCC(C)C1=CC(=O)OC2=C1C(=C(C(=C2C(=O)C(C)CC)O)CC=C(C)C)O |
| 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 Mesua Ferrea (Plant) Rel Props:Reference:ISBN:9788171360536