Toddaculin
PubChem CID: 5321960
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| Compound Synonyms | Toddaculin, 4335-12-0, Toddaculine, 2H-1-Benzopyran-2-one, 5,7-dimethoxy-6-(3-methyl-2-butenyl)-, 6-(3-Methyl-2-butenyl)-5,7-dimethoxy-2H-1-benzopyran-2-one, 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one, CHEMBL3235996, DTXSID00195829, 5,7-Dimethoxy-6-(3-methylbut-2-en-1-yl)-2H-chromen-2-one, starbld0003785, SCHEMBL15941538, DTXCID90118320, EAA33512, HY-N9359, BDBM50008740, AKOS040763013, DA-78522, MS-23895, CS-0159520, E80586, 5,7-DIMETHOXY-6-(3-METHYLBUT-2-EN-1-YL)CHROMEN-2-ONE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 44.8 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | COcccoc=O)ccc6cc%10CC=CC)C)))))OC |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 409.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | Q08499 |
| Iupac Name | 5,7-dimethoxy-6-(3-methylbut-2-enyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT1464 |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KRQHZFHWEAJPNO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -4.374 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.156 |
| Synonyms | toddaculin, toddaculine[5,7-dimethoxy-6-(2-isopentenyl)-coumarin] |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C, c=O, cOC, coc |
| Compound Name | Toddaculin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 274.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 274.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 274.31 |
| 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 | -2.9634592 |
| Inchi | InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14-12(16(11)19-4)7-8-15(17)20-14/h5,7-9H,6H2,1-4H3 |
| Smiles | CC(=CCC1=C(C=C2C(=C1OC)C=CC(=O)O2)OC)C |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Coumarins |
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