Details of the Drug

General Information of Drug (ID: DMGHQ37)

Drug Name
ICARITIN
Synonyms
Icaritin; 118525-40-9; UNII-UFE666UELY; UFE666UELY; CHEMBL498485; 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one; 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-(3-methyl-2-buten-1-yl)-4H-1-benzopyran-4-one; Icartin; Anhydroicaritin; AC1NSXIV; Icaritin(Anhydroicaritin); MLS006010055; BIDD:ER0021; SCHEMBL4223542; Icaritin, > DTXSID00152154; MolPort-020-006-012; TUUXBSASAQJECY-UHFFFAOYSA-N; HY-N0678; ZINC14762797; BDBM50272527; AKOS015896858; CS-3679; DB12672; NCGC00345813-01; AK168251; SMR004701218
Indication
Disease Entry ICD 11 Status REF
Breast cancer 2C60-2C65 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 368.4
Logarithm of the Partition Coefficient (xlogp) 4.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C21H20O6
IUPAC Name
3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)chromen-4-one
Canonical SMILES
CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C(=C(O2)C3=CC=C(C=C3)OC)O)C
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
InChIKey
TUUXBSASAQJECY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5318980
ChEBI ID
CHEMBL498485
CAS Number
118525-40-9
UNII
UFE666UELY
DrugBank ID
DB12672
TTD ID
D0L0BX
VARIDT ID
DR00813
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Estrogen receptor (ESR) TTZAYWL ESR1_HUMAN Modulator [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Cytochrome P450 2C19 (CYP2C19) OTFMJYYE CP2CJ_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01972672) The Phase II Study of Icaritin in Patients With Advanced Hepatocellular Carcinoma. U.S. National Institutes of Health.
2 A novel prenylflavone restricts breast cancer cell growth through AhR-mediated destabilization of ER protein.Carcinogenesis.2012 May;33(5):1089-97.
3 Drug interaction study of flavonoids toward CYP3A4 and their quantitative structure activity relationship (QSAR) analysis for predicting potential effects. Toxicol Lett. 2018 Sep 15;294:27-36.