Junosmarin
PubChem CID: 14055878
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| Compound Synonyms | Junosmarin, CHEBI:175388, (10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-]chromen-9-yl) 3-methylbutanoate |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 82.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | CC1CCC2CCC3CCCCC3C2C1 |
| Np Classifier Class | Pyranocoumarins |
| Deep Smiles | CCCC=O)OCCO)ccOC6C)C)))cccc6oc=O)cc6)))))))))))))))C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Coumarins and derivatives |
| Description | Constituent of Citrus junos (yuzu). Junosmarin is found in citrus. |
| Scaffold Graph Node Level | OC1CCC2CCC3OCCCC3C2O1 |
| Classyfire Subclass | Pyranocoumarins |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 566.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | O00204, P22309, P23141 |
| Iupac Name | (10-hydroxy-8,8-dimethyl-2-oxo-9,10-dihydropyrano[2,3-f]chromen-9-yl) 3-methylbutanoate |
| Class | Coumarins and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Phenylpropanoids and polyketides |
| Xlogp | 2.6 |
| Superclass | Phenylpropanoids and polyketides |
| Subclass | Pyranocoumarins |
| Gsk 4 400 Rule | True |
| Molecular Formula | C19H22O6 |
| Scaffold Graph Node Bond Level | O=c1ccc2ccc3c(c2o1)CCCO3 |
| Inchi Key | GWZZKJQYTUFZHD-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | Junosmarin, 10-Hydroxy-8,8-dimethyl-2-oxo-2H,8H,9H,10H-pyrano[2,3-H]chromen-9-yl 3-methylbutanoic acid, junosmarin |
| Substituent Name | Angular pyranocoumarin, Pyranochromene, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, Chromane, Pyranone, Fatty acid ester, Alkyl aryl ether, Fatty acyl, Benzenoid, Pyran, Dicarboxylic acid or derivatives, Heteroaromatic compound, Secondary alcohol, Lactone, Carboxylic acid ester, Oxacycle, Organoheterocyclic compound, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Aromatic alcohol, Organooxygen compound, Carbonyl group, Alcohol, Aromatic heteropolycyclic compound |
| Esol Class | Soluble |
| Functional Groups | CO, COC(C)=O, c=O, cOC, coc |
| Compound Name | Junosmarin |
| Kingdom | Organic compounds |
| Exact Mass | 346.142 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.142 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 346.4 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C19H22O6/c1-10(2)9-14(21)24-18-16(22)15-12(25-19(18,3)4)7-5-11-6-8-13(20)23-17(11)15/h5-8,10,16,18,22H,9H2,1-4H3 |
| Smiles | CC(C)CC(=O)OC1C(C2=C(C=CC3=C2OC(=O)C=C3)OC1(C)C)O |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Angular pyranocoumarins |
| Np Classifier Superclass | Coumarins |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Reference:ISBN:9788172362461