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Carpachromene

PubChem CID: 10449654

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Compound Synonyms Carpachromene, 57498-96-1, 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one, 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-pyrano[3,2-g]chromen-6-one, 5,4'-Dihidroxy-6'',6''-dimethylpyrano[2'',3'':7,6]flavone, 2-(4-Hydroxyphenyl)-5-hydroxy-8,8-dimethyl-4H,8H-benzo[1,2-b, 5-Hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-2H,6H-benzo[1,2-b:5,4-b']dipyran-6-one, 5,4'-Dihidroxy-6'',6''-dimethylpyrano(2'',3'':7,6)flavone, 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano(3,2-g)chromen-6-one, CHEMBL4177103, CHEBI:196359, HCA49896, HY-N3542, LMPK12110426, AKOS040734718, Carpachromene, >=95% (LC/MS-ELSD), FS-10037, DB-291849, CS-0023807, 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethyl-pyrano[3,2-g]chromen-6-one, 2-(4-Hydroxyphenyl)-5-hydroxy-8,8-dimethyl-4h,8h-benzo[1,2-b:5,4-b']dipyran-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 76.0
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1CC(C2CCCCC2)CC2CC3CCCCC3CC12
Np Classifier Class Flavones
Deep Smiles Occcccc6))ccc=O)cco6)cccc6O))C=CCO6)C)C
Heavy Atom Count 25.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1CC(C2CCCCC2)OC2CC3OCCCC3CC12
Classyfire Subclass Pyranoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 599.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 5-hydroxy-8-(4-hydroxyphenyl)-2,2-dimethylpyrano[3,2-g]chromen-6-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 3.9
Gsk 4 400 Rule False
Molecular Formula C20H16O5
Scaffold Graph Node Bond Level O=c1cc(-c2ccccc2)oc2cc3c(cc12)C=CCO3
Prediction Swissadme 0.0
Inchi Key YXOATFKTEDZPFL-UHFFFAOYSA-N
Silicos It Class Moderately soluble
Fcsp3 0.15
Logs -3.402
Rotatable Bond Count 1.0
Logd 3.156
Synonyms carpachromene
Esol Class Moderately soluble
Functional Groups c=O, cC=CC, cO, cOC, coc
Compound Name Carpachromene
Prediction Hob Swissadme 0.0
Exact Mass 336.1
Formal Charge 0.0
Monoisotopic Mass 336.1
Hydrogen Bond Acceptor Count 5.0
Molecular Weight 336.3
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 -4.317426600000001
Inchi InChI=1S/C20H16O5/c1-20(2)8-7-13-16(25-20)10-17-18(19(13)23)14(22)9-15(24-17)11-3-5-12(21)6-4-11/h3-10,21,23H,1-2H3
Smiles CC1(C=CC2=C(O1)C=C3C(=C2O)C(=O)C=C(O3)C4=CC=C(C=C4)O)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids