5,7-dimethoxy-8-[(Z)-3-methylbut-1-enyl]chromen-2-one
PubChem CID: 5318625
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| 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))ccc6/C=CCC)C)))))oc=O)cc6 |
| Heavy Atom Count | 20.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 5,7-dimethoxy-8-[(Z)-3-methylbut-1-enyl]chromen-2-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.6 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C16H18O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FFNZQIVNQOWUPG-WAYWQWQTSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3125 |
| Logs | -5.206 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.429 |
| Synonyms | 8-isopentenyllimettin |
| Esol Class | Soluble |
| Functional Groups | c/C=CC, c=O, cOC, coc |
| Compound Name | 5,7-dimethoxy-8-[(Z)-3-methylbut-1-enyl]chromen-2-one |
| 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 | 1.0 |
| Lipinski Rule Of 5 | True |
| Esol | -2.8626591999999995 |
| Inchi | InChI=1S/C16H18O4/c1-10(2)5-6-11-13(18-3)9-14(19-4)12-7-8-15(17)20-16(11)12/h5-10H,1-4H3/b6-5- |
| Smiles | CC(C)/C=C\C1=C(C=C(C2=C1OC(=O)C=C2)OC)OC |
| Nring | 2.0 |
| 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 Murraya Paniculata (Plant) Rel Props:Reference:ISBN:9788172360818 - 2. Outgoing r'ship
FOUND_INto/from Sophora Flavescens (Plant) Rel Props:Source_db:cmaup_ingredients