Details of the Drug

General Information of Drug (ID: DMAC698)

Drug Name
CORILAGIN
Synonyms
Corilagin; 23094-69-1; CHEMBL449392; CHEBI:3884; TUSDEZXZIZRFGC-XIGLUPEJSA-N; Corillagin; Corilagin,(S); AC1Q6PBU; AC1L2K3M; (1s,19r,21s,22r,23r)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl 3,4,5-trihydroxybenzoate; SCHEMBL329080; Corilagin, analytical standard; CTK4F0871; MolPort-020-005-758; b-D-Glucopyranose, cyclic3,6-[(1R)-4,4',5,5',6,6'-hexahydroxy[1,1'-biphenyl]-2,2'-dicarboxylate]1-(3,4,5-trihydroxybenzoate); ZINC4098612; BDBM50242279
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 634.5
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 11
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C27H22O18
IUPAC Name
[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,22,23-octahydroxy-3,16-dioxo-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-21-yl] 3,4,5-trihydroxybenzoate
Canonical SMILES
C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)O
InChI
InChI=1S/C27H22O18/c28-9-1-6(2-10(29)16(9)32)24(39)45-27-22(38)23-19(35)13(43-27)5-42-25(40)7-3-11(30)17(33)20(36)14(7)15-8(26(41)44-23)4-12(31)18(34)21(15)37/h1-4,13,19,22-23,27-38H,5H2/t13-,19-,22-,23+,27+/m1/s1
InChIKey
TUSDEZXZIZRFGC-XIGLUPEJSA-N
Cross-matching ID
PubChem CID
73568
ChEBI ID
CHEMBL449392
CAS Number
2088321-44-0
TTD ID
D03SPJ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Human immunodeficiency virus Reverse transcriptase (HIV RT) TT84ETX POL_HV1B1 Inhibitor [2]
Squalene monooxygenase (SQLE) TTE14XG ERG1_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Nuclear factor NF-kappa-B p105 subunit (NFKB1) OTNRRD8I NFKB1_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Squalene monooxygenase (SQLE) DTT SQLE 7.14E-03 0.45 2.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug;64(8):1010-4.
2 HIV and reverse transcriptase inhibition by tanninsOriginal Research. Bioorg. Med. Chem. Lett. 2(12):1529-1534 (1992).
3 Anticancer potential of corilagin on T24 and TSGH 8301 bladder cancer cells via the activation of apoptosis by the suppression of NF-B-induced P13K/Akt signaling pathway. Environ Toxicol. 2022 May;37(5):1152-1159. doi: 10.1002/tox.23472. Epub 2022 Jan 27.