Details of the Drug

General Information of Drug (ID: DMKZM1L)

Drug Name

Brutieridin

Synonyms

Melitidin; Bergamot juice flavonoids (hypercholesterolemia), Biopharm technologies; Brutieridin/melitidin (hypercholesterolemia), Biopharm technologies

Indication

Disease Entry	ICD 11	Status	REF
Hypercholesterolaemia	5C80.0	Investigative	[1]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 4

Molecular Weight (mw)

738.7

Logarithm of the Partition Coefficient (xlogp)

-1.8

Rotatable Bond Count (rotbonds)

12

Hydrogen Bond Donor Count (hbonddonor)

9

Hydrogen Bond Acceptor Count (hbondacc)

18

Chemical Identifiers

Formula: C34H42O18
IUPAC Name: 5-[[(2R,3S,4S,5R,6S)-3,4-dihydroxy-6-[5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-4-oxo-2,3-dihydrochromen-7-yl]-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
Canonical SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2C3=CC(=C4C(=O)CC(OC4=C3)C5=CC(=C(C=C5)OC)O)O)COC(=O)CC(C)(CC(=O)O)O)O)O)O)O)O
InChI: InChI=1S/C34H42O18/c1-13-26(41)28(43)30(45)33(49-13)52-32-29(44)27(42)22(12-48-24(40)11-34(2,46)10-23(38)39)51-31(32)15-7-17(36)25-18(37)9-20(50-21(25)8-15)14-4-5-19(47-3)16(35)6-14/h4-8,13,20,22,26-33,35-36,41-46H,9-12H2,1-3H3,(H,38,39)/t13-,20?,22+,26-,27+,28+,29-,30+,31-,32+,33-,34?/m0/s1
InChIKey: YZURXYIFQZWQHI-RODJDRFJSA-N

Cross-matching ID

PubChem CID: 101485561
TTD ID: D0Q2EH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_HUMAN	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

Hypercholesterolaemia

ICD Disease Classification

5C80.0

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

Molecular Expression Atlas (MEA)

MEA Detail

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. (Target id: 639).