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Licochalcone C

PubChem CID: 9840805

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Compound Synonyms Licochalcone C, 144506-14-9, LicochalconeC, Licochalcone c [MI], (E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one, CHEMBL141207, P1H7W3812O, (2E)-3-(4-Hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-1-(4-hydroxyphenyl)-2-propen-1-one, 2-Propen-1-one, 3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-1-(4-hydroxyphenyl)-, (2E)-, 2-Propen-1-one, 3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl)phenyl)-1-(4-hydroxyphenyl)-, (E)-, Chalcone base + 2O, 1MeO, 1Prenyl, UNII-P1H7W3812O, Licochalcone-C, SCHEMBL7194029, DTXSID40162737, GLXC-04269, HY-N0374, BDBM50301046, LMPK12120423, AKOS030573587, FL73852, AC-34243, DA-54911, MS-25151, CS-0008919, EN300-6499180, EN300-6512984, Q27286010, Z2312381236, 3-(4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one, ((2E)-3-(4-hydroxy-2-methoxy-3-(3-methyl-2-butenyl) phenyl)-1-(4-hydroxyphenyl) -2-propen-1-one, (2E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-en-1-yl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one, (E)-3-[4-Hydroxy-2-methoxy-3-(3-methyl-but-2-enyl)-phenyl]-1-(4-hydroxy-phenyl)-propenone, 3-[4-HYDROXY-2-METHOXY-3-(3-METHYLBUT-2-EN-1-YL)PHENYL]-1-(4-HYDROXYPHENYL)PROP-2-EN-1-ONE
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 COcc/C=C/C=O)cccccc6))O))))))))cccc6CC=CC)C)))))O
Heavy Atom Count 25.0
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 484.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P18031, n.a., Q16236
Iupac Name (E)-3-[4-hydroxy-2-methoxy-3-(3-methylbut-2-enyl)phenyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT178
Xlogp 4.9
Gsk 4 400 Rule False
Molecular Formula C21H22O4
Scaffold Graph Node Bond Level O=C(C=Cc1ccccc1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key WBDNTJSRHDSPSR-KPKJPENVSA-N
Silicos It Class Moderately soluble
Fcsp3 0.1904761904761904
Logs -3.751
Rotatable Bond Count 6.0
Logd 3.678
Synonyms licochalcone c
Esol Class Moderately soluble
Functional Groups CC=C(C)C, c/C=C/C(c)=O, cO, cOC
Compound Name Licochalcone C
Prediction Hob Swissadme 0.0
Exact Mass 338.152
Formal Charge 0.0
Monoisotopic Mass 338.152
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 338.4
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 -4.971698600000001
Inchi InChI=1S/C21H22O4/c1-14(2)4-11-18-20(24)13-8-16(21(18)25-3)7-12-19(23)15-5-9-17(22)10-6-15/h4-10,12-13,22,24H,11H2,1-3H3/b12-7+
Smiles CC(=CCC1=C(C=CC(=C1OC)/C=C/C(=O)C2=CC=C(C=C2)O)O)C
Nring 2.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 1.0
Egan Rule True
Np Classifier Superclass Flavonoids

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