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Pinostrobin chalcone

PubChem CID: 5316793

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Compound Synonyms Pinostrobin chalcone, 18956-15-5, 2',6'-Dihydroxy-4'-methoxychalcone, 1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one, 77129-49-8, (E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one, CHEMBL317221, 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-, EINECS 278-629-7, Chalcone, 2',6'-dihydroxy-4'-methoxy-, SCHEMBL3483741, Pinostrobin chalcone (Standard), HY-N3057R, CHEBI:174555, 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (E)-, Chalcone, 2',6'-dihydroxy-4'-methoxy-, 2',6'-Dihydroxy-4'-methoxychalcone, HY-N3057, 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (E)-, BDBM50607854, LMPK12120244, AKOS016009445, NCGC00090582-01, FP158556, MS-23821, CS-0023108, NS00058679, E88646, 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-2-propen-1-one #, NCGC00090582-03!(E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one, 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (2E)-, 2-Propen-1-one, 1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenyl-, (E)-, Chalcone, 2',6'-dihydroxy-4'-methoxy- (8CI), (E)-1-(2,6-Dihydroxy-4-methoxyphenyl)-3-phenyl-2-propen-1-one, 2',6'-Dihydroxy-4'-methoxychalcone, Pinostrobin chalcone
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 66.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC(CCC1CCCCC1)C1CCCCC1
Np Classifier Class Chalcones
Deep Smiles COcccO)ccc6)O))C=O)/C=C/cccccc6
Heavy Atom Count 20.0
Classyfire Class Linear 1,3-diarylpropanoids
Description Isolated from Cajanus cajan (pigeon pea). Pinostrobin chalcone is found in pulses.
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCCCC1
Classyfire Subclass Chalcones and dihydrochalcones
Isotope Atom Count 0.0
Molecular Complexity 334.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P33261, P11712, P27695
Iupac Name (E)-1-(2,6-dihydroxy-4-methoxyphenyl)-3-phenylprop-2-en-1-one
Prediction Hob 1.0
Class Linear 1,3-diarylpropanoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT213, NPT212
Xlogp 3.5
Superclass Phenylpropanoids and polyketides
Subclass Chalcones and dihydrochalcones
Gsk 4 400 Rule True
Molecular Formula C16H14O4
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key CUGDOWNTXKLQMD-BQYQJAHWSA-N
Silicos It Class Soluble
Fcsp3 0.0625
Logs -4.351
Rotatable Bond Count 4.0
State Solid
Logd 3.335
Synonyms 2',6'-Dihydroxy-4'-methoxychalcone, Pinostrobin chalcone, 2',6'-dihydroxy-4'-methoxychalcone
Substituent Name Chalcone or dihydrochalcone, Cinnamylphenol, 2'-hydroxychalcone, Cinnamic acid or derivatives, Acylphloroglucinol derivative, Methoxyphenol, Phloroglucinol derivative, Benzenetriol, Acetophenone, Methoxybenzene, Aryl ketone, Styrene, Resorcinol, Phenol ether, Benzoyl, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Vinylogous acid, Alpha,beta-unsaturated ketone, Enone, Acryloyl-group, Ketone, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aromatic homomonocyclic compound
Esol Class Soluble
Functional Groups c/C=C/C(c)=O, cO, cOC
Compound Name Pinostrobin chalcone
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 270.089
Formal Charge 0.0
Monoisotopic Mass 270.089
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 270.28
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 1.0
Molecular Framework Aromatic homomonocyclic compounds
Lipinski Rule Of 5 True
Esol -3.9007607999999996
Inchi InChI=1S/C16H14O4/c1-20-12-9-14(18)16(15(19)10-12)13(17)8-7-11-5-3-2-4-6-11/h2-10,18-19H,1H3/b8-7+
Smiles COC1=CC(=C(C(=C1)O)C(=O)/C=C/C2=CC=CC=C2)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Taxonomy Direct Parent 2'-Hydroxychalcones
Np Classifier Superclass Flavonoids