General Information of Drug (ID: DM7YAE0)

Drug Name
kallstroemin D
Synonyms kallstroemin D
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 3 Molecular Weight (mw) 1015.2
Logarithm of the Partition Coefficient (xlogp) 0.4
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 10
Hydrogen Bond Acceptor Count (hbondacc) 20
Chemical Identifiers
Formula
C51H82O20
IUPAC Name
2-[2-[4,5-dihydroxy-6-methyl-2-[[3,4,5-trihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl)oxyoxan-2-yl]methoxy]oxan-3-yl]oxy-4,5-dihydroxy-6-methyloxan-2-yl]oxy-6-methyloxane-3,4,5-triol
Canonical SMILES
CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)OC9(CC(C(C(O9)C)O)O)OC2C(C(C(C(O2)C)O)O)O)O)O)O)C)C)C)OC1
InChI
InChI=1S/C51H82O20/c1-21-10-15-50(63-19-21)22(2)34-32(69-50)17-30-28-9-8-26-16-27(11-13-48(26,6)29(28)12-14-49(30,34)7)66-45-42(60)40(58)38(56)33(67-45)20-62-47-44(41(59)37(55)24(4)65-47)70-51(18-31(52)35(53)25(5)68-51)71-46-43(61)39(57)36(54)23(3)64-46/h8,21-25,27-47,52-61H,9-20H2,1-7H3
InChIKey
JXANHBVHGVNOQZ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
73754998
TTD ID
D09LGT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
C-X-C chemokine receptor type 3 (CXCR3) TT1UCIJ CXCR3_HUMAN Antagonist [2]
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
C-X-C chemokine receptor type 3 (CXCR3) DTT CXCR3 1.68E-01 -0.24 -0.52
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 843).
2 Discovery of structurally diverse natural product antagonists of chemokine receptor CXCR3. Mol Divers. 2005;9(1-3):123-9.