Details of the Drug

General Information of Drug (ID: DMX4D1Q)

Drug Name

Kuwanon L

Synonyms

Kuwanon L; CHEMBL377937; 88524-65-6; AC1L4FQH; CTK5G0055; 4H-1-Benzopyran-4-one,2-[3-[(1S,5R,6S)-6- (2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)- 3-methyl-2-cyclohexen-1-yl]-2,4- dihydroxyphenyl]-2,3-dihydro-5,7-dihydroxy-,(2S)-; BDBM50179009; AKOS030566805; 4H-1-Benzopyran-4-one, 2-(3-(6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methyl-2-cyclohexen-1-yl)-2,4-dihydroxyphenyl)-2,3-dihydro-5,7-dihydroxy-, (1S-(1alpha(R*),5alpha,6beta))-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

626.6

Logarithm of the Partition Coefficient (xlogp)

5.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

8

Hydrogen Bond Acceptor Count (hbondacc)

11

Chemical Identifiers

Formula: C35H30O11
IUPAC Name: (2S)-2-[3-[(1S,5R,6S)-6-(2,4-dihydroxybenzoyl)-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2,4-dihydroxyphenyl]-5,7-dihydroxy-2,3-dihydrochromen-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)O)C4=C(C=CC(=C4O)[C@@H]5CC(=O)C6=C(C=C(C=C6O5)O)O)O
InChI: InChI=1S/C35H30O11/c1-15-8-22(19-4-2-16(36)10-25(19)40)31(34(44)20-5-3-17(37)11-26(20)41)23(9-15)32-24(39)7-6-21(35(32)45)29-14-28(43)33-27(42)12-18(38)13-30(33)46-29/h2-7,9-13,22-23,29,31,36-42,45H,8,14H2,1H3/t22-,23-,29-,31-/m0/s1
InChIKey: ZEZOBFSLMMTYFF-HQSFFLIMSA-N

Cross-matching ID

PubChem CID: 184877
CAS Number: 88524-65-6
TTD ID: D0A8WJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
PTPN1 messenger RNA (PTPN1 mRNA)	TTELIN2	PTN1_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Tyrosine-protein phosphatase non-receptor type 1 (PTPN1)	OTO4ZVIA	PTN1_HUMAN	Gene/Protein Processing	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
PTPN1 messenger RNA (PTPN1 mRNA)	DTT	PTPN1	9.44E-01	7.21E-03	0.08

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Protein tyrosine phosphatase 1B inhibitors from Morus root bark. Bioorg Med Chem Lett. 2006 Mar 1;16(5):1426-9.