Isoponcimarin
PubChem CID: 49767686
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| Compound Synonyms | Isoponcimarin, 59176-65-7, DB-307251, 2H-1-Benzopyran-2-one, 7-[(3,3-dimethyloxiranyl)methoxy]-8-(3-methyl-2-oxobutyl)-, 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxo-butyl)chromen-2-one, 7-[(3,3-Dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)-2h-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 65.099 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCC(CCC3CC3)CC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | O=CCC)C))CccOCCOC3C)C))))))cccc6oc=O)cc6 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCC(OCC3CO3)CC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 536.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 7-[(3,3-dimethyloxiran-2-yl)methoxy]-8-(3-methyl-2-oxobutyl)chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O5 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc(OCC3CO3)cc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GQNWYSYOSQOHAT-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.4736842105263157 |
| Logs | -3.933 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.638 |
| Synonyms | isoponcimarin |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1OC1(C)C, c=O, cOC, coc |
| Compound Name | Isoponcimarin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 330.147 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 330.147 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 330.4 |
| 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 |
| Esol | -2.531489333333334 |
| Inchi | InChI=1S/C19H22O5/c1-11(2)14(20)9-13-15(22-10-16-19(3,4)24-16)7-5-12-6-8-17(21)23-18(12)13/h5-8,11,16H,9-10H2,1-4H3 |
| Smiles | CC(C)C(=O)CC1=C(C=CC2=C1OC(=O)C=C2)OCC3C(O3)(C)C |
| Nring | 3.0 |
| 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 Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Clausena Anisata (Plant) Rel Props:Reference:ISBN:9788172362133