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Icaritin

PubChem CID: 5318980

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Compound Synonyms Icaritin, 118525-40-9, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one, UNII-UFE666UELY, UFE666UELY, SGN162, SGN-162, ICARITIN [WHO-DD], 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one, CHEMBL498485, DTXSID00152154, 4H-1-benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-en-1-yl)-4H-chromen-4-one, Icartin, Icaritin (Standard), MFCD22422519, Icaritin(Anhydroicaritin)?, MLS006010055, BIDD:ER0021, SCHEMBL4223542, Icaritin, >=98% (HPLC), DTXCID4074645, HY-N0678R, CHEBI:201674, TUUXBSASAQJECY-UHFFFAOYSA-N, BCP32968, HY-N0678, BDBM50272527, s9080, AKOS015896858, CCG-268265, CS-3679, DB12672, FI24531, NCGC00345813-01, NCGC00345813-04, AC-33950, AS-55987, DA-74392, SMR004701218, I0974, NS00014982, BRD-K24476327-001-01-3, Q27291061, 4'-methoxy-3,5,7trihydroxy-8-3,3-dimethylallylflavone, 3-hydroxy-7-o-beta-glucose-8-prenyl-4''-methoxy Chrysin, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-4h-chromen-4-one, 4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-butenyl)-
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Heavy Atom Count 27.0
Isotope Atom Count 0.0
Molecular Complexity 612.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id O76074, P08183, n.a., O75874, O60341, P0DTD1
Iupac Name 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Prediction Hob 1.0
Target Id NPT273
Xlogp 4.8
Molecular Formula C21H20O6
Prediction Swissadme 0.0
Inchi Key TUUXBSASAQJECY-UHFFFAOYSA-N
Fcsp3 0.1904761904761904
Logs -3.315
Rotatable Bond Count 4.0
Logd 2.964
Compound Name Icaritin
Prediction Hob Swissadme 0.0
Exact Mass 368.126
Formal Charge 0.0
Monoisotopic Mass 368.126
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 368.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -4.938205518518519
Inchi InChI=1S/C21H20O6/c1-11(2)4-9-14-15(22)10-16(23)17-18(24)19(25)20(27-21(14)17)12-5-7-13(26-3)8-6-12/h4-8,10,22-23,25H,9H2,1-3H3
Smiles CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C
Nring 3.0
Defined Bond Stereocenter Count 0.0