7-(1,1-Dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one
PubChem CID: 14133592
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| Compound Synonyms | Dimethyl allyl xanthyletin, CHEMBL3596581, 7-(1,1-dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CC3CCCCC3CC2C1 |
| Np Classifier Class | Pyranocoumarins, Simple coumarins |
| Deep Smiles | C=CCcccccC=CCOc6cc%10oc%14=O)))))))C)C)))))))))C)C |
| Heavy Atom Count | 22.0 |
| Classyfire Class | Coumarins and derivatives |
| Scaffold Graph Node Level | OC1CCC2CC3CCCOC3CC2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 553.0 |
| Database Name | cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P0A0J7, A0A0C5K5S3, P08183 |
| Iupac Name | 2,2-dimethyl-7-(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one |
| Prediction Hob | 1.0 |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Target Id | NPT668 |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C19H20O3 |
| Scaffold Graph Node Bond Level | O=c1ccc2cc3c(cc2o1)OCC=C3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | DWYNSYAYGXNRPD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.3157894736842105 |
| Logs | -6.274 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.568 |
| Synonyms | 3-(1',1'-dimethylallyl)-8-(3',3'-dimethylallyl)-xanthyletin, 3-(1,1-dimethylallyl)-xanthyletin |
| Esol Class | Moderately soluble |
| Functional Groups | C=CC, c=O, cC=CC, cOC, coc |
| Compound Name | 7-(1,1-Dimethylallyl)-2,2-dimethyl-pyrano[3,2-g]chromen-8-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 296.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 296.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 296.4 |
| 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 | -4.1687328363636365 |
| Inchi | InChI=1S/C19H20O3/c1-6-18(2,3)14-10-13-9-12-7-8-19(4,5)22-16(12)11-15(13)21-17(14)20/h6-11H,1H2,2-5H3 |
| Smiles | CC1(C=CC2=C(O1)C=C3C(=C2)C=C(C(=O)O3)C(C)(C)C=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 Boenninghausenia Albiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Murraya Koenigii (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279 - 3. Outgoing r'ship
FOUND_INto/from Ruta Graveolens (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279