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Xanthoxyletin

PubChem CID: 66548

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Compound Synonyms Xanthoxyletin, 84-99-1, Xanthoxylin N, Xanthoxyloin, 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one, UNII-69MPX4M5VD, 69MPX4M5VD, NSC 35542, NSC-35542, XANTHOXYLETIN [MI], NSC 35542, Xanthoxylin N, 5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, CHEBI:69929, DTXSID70232891, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 5-methoxy-8,8-dimethyl-, 5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one,9CI, 7-HYDROXY-5-METHOXY-2,2-DIMETHYL-2H-1-BENZOPYRAN-6-ACRYLIC ACID .DELTA.-LACTONE, 5-methoxy-2,2-dimethylpyrano(3,2-g)chromen-8-one, 5-Methoxy-8,8-dimethyl-2H,8H-pyrano(3,2-g)chromen-2-one, 5-Methoxy-8,8-dimethyl-2H,8H-benzo(1,2-b:5,4-b')dipyran-2-one,9ci, MLS000876794, CHEMBL501358, MEGxp0_001370, SCHEMBL5793283, ACon1_000545, DTXCID00155382, HMS2269F07, HY-N1065, NSC35542, BDBM50428432, AKOS032962595, FS-8762, 7-Hydroxy-5-methoxy-2,2-dimethyl-2H-1-benzopyran-6-acrylic Acid delta-Lactone, NCGC00168976-01, DA-59179, NCI60_003203, SMR000440571, XX163678, CS-0016348, 5-methoxy-2,2-dimethyl-pyrano[3,2-g]chromen-8-one, BRD-K28556256-001-01-3, Q27138273, 2H,2-b:5,4-b']dipyran-2-one, 5-methoxy-8,8-dimethyl-, 2-Propenoic acid,2-dimethyl-2H-1-benzopyran-6-yl)-, .delta.-lactone, NCGC00168976-02!5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
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 CC1CCC2CC3CCCCC3CC2C1
Np Classifier Class Pyranocoumarins, Simple coumarins
Deep Smiles COccC=CCOc6ccc%10ccc=O)o6)))))))))C)C
Heavy Atom Count 19.0
Classyfire Class Coumarins and derivatives
Description Isolated from Zanthoxylum americanum (prickly ash). Xanthoxyletin is found in lemon, sweet orange, and herbs and spices.
Scaffold Graph Node Level OC1CCC2CC3CCCOC3CC2O1
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 437.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id B2RXH2, P51450, Q16236, Q96KQ7, Q96QE3, P83916, P08659, P17405, P43220, P00918, P00915, P43166, Q8N1Q1, O43570, Q16790, Q9NUW8, Q13148
Iupac Name 5-methoxy-2,2-dimethylpyrano[3,2-g]chromen-8-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT48, NPT947, NPT955, NPT3101, NPT949, NPT948
Xlogp 2.8
Superclass Phenylpropanoids and polyketides
Subclass Pyranocoumarins
Gsk 4 400 Rule True
Molecular Formula C15H14O4
Scaffold Graph Node Bond Level O=c1ccc2cc3c(cc2o1)OCC=C3
Prediction Swissadme 1.0
Inchi Key JSJIIHRNDMLJGK-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2666666666666666
Logs -3.963
Rotatable Bond Count 1.0
State Solid
Logd 3.387
Synonyms 5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one,9CI, 5-Methoxy-8,8-dimethyl-2H,8H-pyrano[3,2-g]chromen-2-one, Xanthoxylin N, Xanthoxyloin, 5-Methoxy-8,8-dimethyl-2H,8H-benzo[1,2-b:5,4-b']dipyran-2-one,9ci, Xanthoxyletin, xanthoxyletin
Substituent Name Linear pyranocoumarin, Pyranochromene, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, Anisole, Pyranone, Alkyl aryl ether, Benzenoid, Pyran, Heteroaromatic compound, Lactone, Oxacycle, Organoheterocyclic compound, Monocarboxylic acid or derivatives, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Soluble
Functional Groups c=O, cC=CC, cOC, coc
Compound Name Xanthoxyletin
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 258.089
Formal Charge 0.0
Monoisotopic Mass 258.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 258.269
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 -2.464066284210526
Inchi InChI=1S/C15H14O4/c1-15(2)7-6-10-12(19-15)8-11-9(14(10)17-3)4-5-13(16)18-11/h4-8H,1-3H3
Smiles CC1(C=CC2=C(O1)C=C3C(=C2OC)C=CC(=O)O3)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Linear pyranocoumarins
Np Classifier Superclass Coumarins