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Seselin

PubChem CID: 68229

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Compound Synonyms Seselin, 523-59-1, Amyrolin, Pyranocoumarin deriv., 8,8-dimethylpyrano[2,3-f]chromen-2-one, Sesalin, Seseline, 8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, UNII-5634E8957P, 8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-dimethyl-, CHEMBL71358, 8,8-Dimethyl-2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 5634E8957P, 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 8,8-dimethyl-, CHEBI:69040, DTXSID60200322, 3',4'-Di-O-(-)-Camphanoyl-(+)-cis-khellactone, 2',2'-dimethyl-3-pyreno[6'5:7,8]coumarin, 2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, .delta.-lactone, 8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI, 2',2'-dimethyl-3-pyreno(6'5:7,8)coumarin, 8,8-Dimethyl-2H,8H-pyrano(2,3-F)chromen-2-one, 8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one, 9ci, Oprea1_187929, SCHEMBL8993385, DTXCID60122813, HMS1648A10, BDBM50361397, AKOS000276897, HY-W505771, DA-57810, FD159177, CS-0591374, C09312, G77042, 8,8-DIMETHYLPYRANO[2,3-H]CHROMEN-2-ONE, 8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one #, Q27104968, 2H-1-Benzopyran-6-acrylic acid, 5-hydroxy-2,2-dimethyl-, delta-lactone, 5-Hydroxy-2,2-dimethyl-2H-1-benzopyran-6-acrylic Acid delta-Lactone, 8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, Amyrolin, Seseline
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 CC1CCC2CCC3CCCCC3C2C1
Np Classifier Class Pyranocoumarins, Simple coumarins
Deep Smiles CCC)C=CccO6)cccc6oc=O)cc6
Heavy Atom Count 17.0
Classyfire Class Coumarins and derivatives
Description Constituent of Carum roxburghianum (Bishop's weed). Seselin is found in many foods, some of which are sweet orange, herbs and spices, anise, and wild celery.
Scaffold Graph Node Level OC1CCC2CCC3OCCCC3C2O1
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 394.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P04406, n.a., P56817
Iupac Name 8,8-dimethylpyrano[2,3-f]chromen-2-one
Prediction Hob 1.0
Class Coumarins and derivatives
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1224
Xlogp 2.8
Superclass Phenylpropanoids and polyketides
Subclass Pyranocoumarins
Gsk 4 400 Rule True
Molecular Formula C14H12O3
Scaffold Graph Node Bond Level O=c1ccc2ccc3c(c2o1)C=CCO3
Prediction Swissadme 0.0
Inchi Key QUVCQYQEIOLHFZ-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.2142857142857142
Logs -4.053
Rotatable Bond Count 0.0
State Solid
Logd 3.198
Synonyms 2H,8H-Benzo(1,2-b:3,4-b')dipyran-2-one, 8,8-dimethyl-, 2H,8H-Benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-dimethyl-, 3',4'-Di-O-(-)-camphanoyl-(+)-cis-khellactone, 8,8-Dimethyl-2H,8H-benzo(1,2-b:3,4-b')dipyran-2-one, 8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9CI, 8,8-Dimethyl-2H,8H-pyrano[2,3-f]chromen-2-one, Amyrolin, Pyranocoumarin deriv., Seseline, 8,8-Dimethyl-2H,8H-benzo[1,2-b:3,4-b']dipyran-2-one, 9ci, 8,8-Dimethyl-2H,8H-pyrano[2,3-F]chromen-2-one, Byssochlamate, seselin
Substituent Name Angular pyranocoumarin, Pyranochromene, 2,2-dimethyl-1-benzopyran, 1-benzopyran, Benzopyran, 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 Seselin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 228.079
Formal Charge 0.0
Monoisotopic Mass 228.079
Hydrogen Bond Acceptor Count 3.0
Molecular Weight 228.24
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 -2.4086255176470583
Inchi InChI=1S/C14H12O3/c1-14(2)8-7-10-11(17-14)5-3-9-4-6-12(15)16-13(9)10/h3-8H,1-2H3
Smiles CC1(C=CC2=C(O1)C=CC3=C2OC(=O)C=C3)C
Nring 3.0
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