Details of the Drug

General Information of Drug (ID: DM4R7X8)

Drug Name

10-hydroxy-18-methoxybetaenone

Synonyms

CHEMBL498247; 10-hydroxy-18-methoxybetaenone; BDBM50269144

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): 0

Molecular Weight (mw)

396.5

Logarithm of the Partition Coefficient (xlogp)

2.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C22H36O6
IUPAC Name: (2S,3R,4R,4aR,5R,7R,8aR)-3-butan-2-yl-2,7,8a-trihydroxy-4-[(E)-3-methoxyprop-2-enoyl]-2,4,5,7-tetramethyl-4a,5,6,8-tetrahydro-3H-naphthalen-1-one
Canonical SMILES: CCC(C)[C@@H]1[C@@]([C@H]2[C@@H](C[C@@](C[C@@]2(C(=O)[C@@]1(C)O)O)(C)O)C)(C)C(=O)/C=C/OC
InChI: InChI=1S/C22H36O6/c1-8-13(2)16-20(5,15(23)9-10-28-7)17-14(3)11-19(4,25)12-22(17,27)18(24)21(16,6)26/h9-10,13-14,16-17,25-27H,8,11-12H2,1-7H3/b10-9+/t13?,14-,16-,17-,19-,20-,21+,22-/m1/s1
InChIKey: ONZDNBGTAVEQQN-FJXLOMMUSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cyclin-dependent kinase 4 (CDK4)	TT0PG8F	CDK4_HUMAN	Inhibitor	[1]
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_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
Epidermal growth factor receptor (EGFR)	DTT	EGFR	1.65E-01	-0.04	-0.09
Cyclin-dependent kinase 4 (CDK4)	DTT	CDK4	3.30E-72	0.65	2.39

Molecular Expression Atlas (MEA)

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References

1	Anthraquinones and betaenone derivatives from the sponge-associated fungus Microsphaeropsis species: novel inhibitors of protein kinases. J Nat Prod. 2000 Jun;63(6):739-45.