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Cardamomin

PubChem CID: 641785

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Compound Synonyms Cardamonin, 19309-14-9, 18956-16-6, CARDAMOMIN, Dihydroxymethoxychalcone, Alpinetin chalcone, (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, (E)-Cardamonin, 2',4'-dihydroxy-6'-methoxychalcone, 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, H8KP1OJ8JX, PHYTO-DKK1, (E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one, CHEMBL378104, 2-Propen-1-one, 1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenyl-, (2E)-1-(2,4-Dihydroxy-6-methoxyphenyl)-3-phenyl-2-propen-1-one, Cardamomin, Alpinetin chalcone, UNII-H8KP1OJ8JX, Cardamoni, cardamonin?, (E)-Cardamomin, (E)-Alpinetin chalcone, Cardamonin ,(S), 2'4'-Dihydroxy-6'-methoxy-chalcone, MFCD00238554, (E)-Cardamonin (Standard), Cardamomin, Alpinetin chalcone, MLS000876992, SCHEMBL449220, MEGxp0_000534, Cardamonin, >=98% (HPLC), ACon1_000221, HY-N1378R, CHEBI:125601, CHEBI:186253, (E)-1-(2,4-Dihydroxy-6-methoxy-phenyl)-3-phenyl-propenone, DTXSID201029726, HMS2271N04, HY-N0279, BDBM50185446, LMPK12120245, s3867, AKOS015896716, DIHYDROXYMETHOXYCHALCONE [INCI], CCG-208127, DB14122, FC66017, NCGC00180767-01, AC-34864, DS-15713, SMR000440601, CS-0008777, NS00069918, AA-504/20834003, Q5038242, BRD-K61559475-001-01-0, Z2315575709, 1-(2\',4\'-Dihydroxy-6\'-methoxy-phenyl)-3-phenyl-propenone, (2E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, (E)-1-(2,4-dihydroxy-6-methoxy-phenyl)-3-phenyl-prop-2-en-1-one, NCGC00180767-02!(E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one, 663-565-8, InChI=1/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7
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)ccc6C=O)/C=C/cccccc6))))))))))O
Heavy Atom Count 20.0
Classyfire Class Linear 1,3-diarylpropanoids
Scaffold Graph Node Level OC(CCC1CCCCC1)C1CCCCC1
Classyfire Subclass Chalcones and dihydrochalcones
Isotope Atom Count 0.0
Molecular Complexity 346.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P29990, Q9YQ12, n.a., O14763, P22001, P10636, Q962Y6, Q03164, Q6W5P4, P51450, O75164, Q9UIF8, Q9UNA4, P84022, P08659, O75496, Q9HC16, Q99700, Q77YF9, Q9NUW8, Q03431, P63092, O95398, P0DTD1
Iupac Name (E)-1-(2,4-dihydroxy-6-methoxyphenyl)-3-phenylprop-2-en-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT2854, NPT51, NPT1416
Xlogp 3.5
Gsk 4 400 Rule True
Molecular Formula C16H14O4
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key NYSZJNUIVUBQMM-BQYQJAHWSA-N
Silicos It Class Soluble
Fcsp3 0.0625
Logs -3.68
Rotatable Bond Count 4.0
Logd 3.047
Synonyms cardamonin, cardamonin ( a chalcone)
Esol Class Soluble
Functional Groups c/C=C/C(c)=O, cO, cOC
Compound Name Cardamomin
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
Lipinski Rule Of 5 True
Esol -3.9007607999999996
Inchi InChI=1S/C16H14O4/c1-20-15-10-12(17)9-14(19)16(15)13(18)8-7-11-5-3-2-4-6-11/h2-10,17,19H,1H3/b8-7+
Smiles COC1=CC(=CC(=C1C(=O)/C=C/C2=CC=CC=C2)O)O
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Flavonoids