Details of the Drug

General Information of Drug (ID: DMCLXO0)

Drug Name

CENTAUREIDIN

Synonyms

Centaureidin; Desmethoxycentaureidine; 17313-52-9; 5,7,3'-Trihydroxy-3,6,4'-trimethoxyflavone; NSC-106969; UNII-548R7290J9; CHEMBL77552; MLS002701956; CHEBI:69356; 548R7290J9; 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxy-4H-chromen-4-one; centaureidine; NSC106969; NSC 106969; AC1NSTGP; SCHEMBL9953; cid_5315773; DTXSID50169530; MolPort-023-274-268; ZINC3871987; ZINC03871987; LMPK12113000; BDBM50064891; quercetagetin 3,6,4'-trimethyl ether; AKOS027326559; MCULE-7507998415; SMR001565538; 6-hydroxyquercetin 3,6,4''-trimethyl

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)

360.3

Logarithm of the Partition Coefficient (xlogp)

2.8

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C18H16O8
IUPAC Name: 5,7-dihydroxy-2-(3-hydroxy-4-methoxyphenyl)-3,6-dimethoxychromen-4-one
Canonical SMILES: COC1=C(C=C(C=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O
InChI: InChI=1S/C18H16O8/c1-23-11-5-4-8(6-9(11)19)16-18(25-3)15(22)13-12(26-16)7-10(20)17(24-2)14(13)21/h4-7,19-21H,1-3H3
InChIKey: BZXULYMZYPRZOG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 5315773
ChEBI ID: CHEBI:69356
CAS Number: 17313-52-9
TTD ID: D05HFW

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tubulin (TUB)	TTML2WA	NOUNIPROTAC	Inhibitor	[1]
Tubulin beta (TUBB)	TTYFKSZ	NOUNIPROTAC	Inhibitor	[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
Tubulin (TUB)	DTT	NO-GeName	7.94E-02	0.35	0.43

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-activity requirements for flavone cytotoxicity and binding to tubulin. J Med Chem. 1998 Jun 18;41(13):2333-8.