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Clausarin

PubChem CID: 5315945

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Compound Synonyms Clausarin, 62770-67-6, 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one, DTXSID50211841, 2H,8H-Benzo(1,2-b:5,4-b')dipyran-2-one, 3,10-bis(1,1-dimethyl-2-propenyl)-5-hydroxy-8,8-dimethyl-, 5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano(3,2-g)chromen-8-one, CHEMBL158198, SCHEMBL3366447, DTXCID80134332, AKOS040734627, NCGC00381299-01!5-hydroxy-2,2-dimethyl-7,10-bis(2-methylbut-3-en-2-yl)pyrano[3,2-g]chromen-8-one
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 55.8
Hydrogen Bond Donor Count 1.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CCC2CC3CCCCC3CC2C1
Np Classifier Class Pyranocoumarins, Simple coumarins
Deep Smiles C=CCccOCC)C)C=Cc6ccc%10oc=O)cc6)CC=C))C)C)))))))O)))))))))C)C
Heavy Atom Count 28.0
Classyfire Class Coumarins and derivatives
Scaffold Graph Node Level OC1CCC2CC3CCCOC3CC2O1
Classyfire Subclass Pyranocoumarins
Isotope Atom Count 0.0
Molecular Complexity 740.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id n.a.
Iupac Name 5-hydroxy-2,2-dimethyl-7,10-bis(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
Xlogp 6.4
Gsk 4 400 Rule False
Molecular Formula C24H28O4
Scaffold Graph Node Bond Level O=c1ccc2cc3c(cc2o1)OCC=C3
Prediction Swissadme 0.0
Inchi Key LMEKIDFKWUPZGE-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.375
Logs -4.211
Rotatable Bond Count 4.0
Logd 4.807
Synonyms clausarin
Esol Class Poorly soluble
Functional Groups C=CC, c=O, cC=CC, cO, cOC, coc
Compound Name Clausarin
Prediction Hob Swissadme 0.0
Exact Mass 380.199
Formal Charge 0.0
Monoisotopic Mass 380.199
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 380.5
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 -5.487886514285715
Inchi InChI=1S/C24H28O4/c1-9-22(3,4)16-13-15-18(25)14-11-12-24(7,8)28-20(14)17(23(5,6)10-2)19(15)27-21(16)26/h9-13,25H,1-2H2,3-8H3
Smiles CC1(C=CC2=C(O1)C(=C3C(=C2O)C=C(C(=O)O3)C(C)(C)C=C)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