Details of the Drug

General Information of Drug (ID: DMUY2OR)

Drug Name

Cynarin

Synonyms

1,3-O-Dicaffeoylquinic acid; 19870-46-3; 1,3-Dicaffeoylquinic acid; Cynarin; 1,5-Dicaffeoylquinic acid; Cynarine; 1,5-di-O-Caffeoylquinic acid; 1,3-di-O-Caffeoylquinic acid; 30964-13-7; (1S,3R,4R,5R)-1,3-Bis[3-(3,4-dihydroxyphenyl)acryloyloxy]-4,5-dihydroxycyclohexanecarboxylic acid; (1S,3R,4R,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxy-cyclohexanecarboxylic acid; AC1O6FEM; 1,5-Dicaffeoylquinic-acid; 1,3-Dicaffeoyl quinic acid; 1,5-Dicaffeoylquinic acid ; CHEMBL478574; 1,5-DCQA

Indication

Disease Entry	ICD 11	Status	REF
Vibrio cholerae infection	1A00	Approved	[1]

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

516.4

Logarithm of the Partition Coefficient (xlogp)

1.5

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Clearance: The drug present in the plasma can be removed from the body at the rate of 8.7 mL/min/kg [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 1.37 hours [2]
Vd: Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.79 L/kg [2]

Chemical Identifiers

Formula: C25H24O12
IUPAC Name: (1R,3R,4S,5R)-1,3-bis[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxy]-4,5-dihydroxycyclohexane-1-carboxylic acid
Canonical SMILES: C1[C@H]([C@@H]([C@@H](C[C@]1(C(=O)O)OC(=O)/C=C/C2=CC(=C(C=C2)O)O)OC(=O)/C=C/C3=CC(=C(C=C3)O)O)O)O
InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(31)36-20-12-25(24(34)35,11-19(30)23(20)33)37-22(32)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-30,33H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20-,23+,25-/m1/s1
InChIKey: YDDUMTOHNYZQPO-RVXRWRFUSA-N

Cross-matching ID

PubChem CID: 5281769
ChEBI ID: CHEMBL520
CAS Number: 212891-05-9
TTD ID: D0KN2M

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Taste receptor (TASR)	TTLOQ79	TS1R1_HUMAN ; TS1R2_HUMAN ; TS1R3_HUMAN	Modulator	[3]

Molecular Interaction Atlas (MIA)

MIA Detail

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References

1	Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
3	Medicinal plants in therapy. Bull World Health Organ. 1985;63(6):965-81.