General Information of Drug (ID: DMVQDNR)

Drug Name
kuwanon H
Synonyms
Kuwanon H; Kuwanone H; 76472-87-2; CHEBI:6147; kumanon H; AC1NQYUS; GTPL622; SCHEMBL150578; CHEMBL506234; ZINC8234329; 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one; C10100
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): 4 Molecular Weight (mw) 760.8
Logarithm of the Partition Coefficient (xlogp) 9.2
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 8
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C45H44O11
IUPAC Name
8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
Canonical SMILES
CC1=C[C@@H]([C@H]([C@@H](C1)C2=C(C=C(C=C2)O)O)C(=O)C3=C(C(=C(C=C3)O)CC=C(C)C)O)C4=C(C=C(C5=C4OC(=C(C5=O)CC=C(C)C)C6=C(C=C(C=C6)O)O)O)O
InChI
InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1
InChIKey
DKBPTKFKCCNXNH-QXGWMLRCSA-N
Cross-matching ID
PubChem CID
5281668
ChEBI ID
CHEBI:6147
CAS Number
76472-87-2
TTD ID
D01PWM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Bombesin receptor (BS) TTHYDUM NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN Antagonist [2]
Gastrin-releasing peptide receptor (GRPR) TTC1MVT GRPR_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
Gastrin-releasing peptide receptor (GRPR) DTT GRPR 6.26E-01 -0.29 -0.6
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: 622).
2 Non-peptide bombesin receptor antagonists, kuwanon G and H, isolated from mulberry. Biochem Biophys Res Commun. 1995 Aug 15;213(2):594-9.