Celerin
PubChem CID: 156431
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| Compound Synonyms | Celerin, UNII-G99WVK4E7Y, G99WVK4E7Y, 73815-20-0, 2H-1-Benzopyran-2-one, 5-(1,1-dimethyl-2-propenyl)-8-hydroxy-7-methoxy-, 2H-1-BENZOPYRAN-2-ONE, 5-(1,1-DIMETHYL-2-PROPEN-1-YL)-8-HYDROXY-7-METHOXY-, DTXSID80224242, CHEBI:172503, 8-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)chromen-2-one, Q27278960, 8-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)-2H-chromen-2-one, 4-(1,1-Dimethyl-2-propenyl)-8-hydroxy-7-methoxy-2H-1-benzopyran-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1 |
| Np Classifier Class | Simple coumarins |
| Deep Smiles | C=CCcccOC))ccc6ccc=O)o6))))))O)))))C)C |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of seeds of Apium graveolens (celery). Celerin is found in wild celery and green vegetables. |
| Scaffold Graph Node Level | OC1CCC2CCCCC2O1 |
| Classyfire Subclass | Hydroxycoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 399.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 8-hydroxy-7-methoxy-5-(2-methylbut-3-en-2-yl)chromen-2-one |
| Prediction Hob | 1.0 |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 3.5 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Hydroxycoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O4 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccccc2o1 |
| Prediction Swissadme | 1.0 |
| Inchi Key | KATNIMBVOAPAGX-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Fcsp3 | 0.2666666666666666 |
| Logs | -4.166 |
| Rotatable Bond Count | 3.0 |
| State | Solid |
| Logd | 2.768 |
| Synonyms | 4-(1,1-Dimethyl-2-propenyl)-8-hydroxy-7-methoxy-2H-1-benzopyran-2-one, celerin |
| Esol Class | Soluble |
| Functional Groups | C=CC, c=O, cO, cOC, coc |
| Compound Name | Celerin |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 260.105 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 260.105 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 260.279 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.766665484210526 |
| Inchi | InChI=1S/C15H16O4/c1-5-15(2,3)10-8-11(18-4)13(17)14-9(10)6-7-12(16)19-14/h5-8,17H,1H2,2-4H3 |
| Smiles | CC(C)(C=C)C1=CC(=C(C2=C1C=CC(=O)O2)O)OC |
| Nring | 2.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Hydroxycoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Apium Graveolens (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Rehmannia Glutinosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all