Details of the Drug

General Information of Drug (ID: DM463S2)

Drug Name

CORYMBONE B

Synonyms

corymbone B

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): 2

Molecular Weight (mw)

522.6

Logarithm of the Partition Coefficient (xlogp)

6.4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C31H38O7
IUPAC Name: 5-hydroxy-2,2,6,6-tetramethyl-4-[3-methyl-1-[2,4,6-trihydroxy-3-methyl-5-(3-phenylpropanoyl)phenyl]butyl]cyclohex-4-ene-1,3-dione
Canonical SMILES: CC1=C(C(=C(C(=C1O)C(=O)CCC2=CC=CC=C2)O)C(CC(C)C)C3=C(C(C(=O)C(C3=O)(C)C)(C)C)O)O
InChI: InChI=1S/C31H38O7/c1-16(2)15-19(22-27(36)30(4,5)29(38)31(6,7)28(22)37)21-24(33)17(3)25(34)23(26(21)35)20(32)14-13-18-11-9-8-10-12-18/h8-12,16,19,33-36H,13-15H2,1-7H3
InChIKey: LCFIVEWYLOYPOX-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Thyrotropin-releasing hormone receptor (TRHR)	TT4J8MF	TRFR_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
Thyrotropin-releasing hormone receptor (TRHR)	DTT	TRHR	2.98E-01	0.11	0.61

Molecular Expression Atlas (MEA)

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References

1	Corymbones A and B, phloroglucinols with thyrotropin releasing hormone receptor 2 binding affinity from the flowers of Corymbia peltata. J Nat Prod. 2008 May;71(5):881-3.