Details of the Drug

General Information of Drug (ID: DMEORTQ)

Drug Name
Carboxyatractyloside
Synonyms
Carboxyatractyloside; CATR; SCHEMBL1612956; GTPL4572; AQFATIOBERWBDY-LNQSNDDKSA-N; (2alpha,8alpha,10alpha,13alpha,15beta)-15-hydroxy-2-{[2-O-(3-methylbutanoyl)-3,4-di-O-sulfo-beta-D-glucopyranosyl]oxy}kaur-16-ene-18,19-dioic acid; (1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-{[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 4 Molecular Weight (mw) 770.8
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 13
Hydrogen Bond Donor Count (hbonddonor) 6
Hydrogen Bond Acceptor Count (hbondacc) 18
Chemical Identifiers
Formula
C31H46O18S2
IUPAC Name
(1R,4S,7S,9S,10S,13R,15S)-15-hydroxy-7-[(2R,3R,4R,5R,6R)-6-(hydroxymethyl)-3-(3-methylbutanoyloxy)-4,5-disulfooxyoxan-2-yl]oxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
Canonical SMILES
CC(C)CC(=O)O[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O[C@H]2C[C@]3([C@@H]4CC[C@@H]5C[C@@]4(CC[C@@H]3C(C2)(C(=O)O)C(=O)O)[C@H](C5=C)O)C)CO)OS(=O)(=O)O)OS(=O)(=O)O
InChI
InChI=1S/C31H46O18S2/c1-14(2)9-21(33)47-24-23(49-51(42,43)44)22(48-50(39,40)41)18(13-32)46-26(24)45-17-11-29(4)19-6-5-16-10-30(19,25(34)15(16)3)8-7-20(29)31(12-17,27(35)36)28(37)38/h14,16-20,22-26,32,34H,3,5-13H2,1-2,4H3,(H,35,36)(H,37,38)(H,39,40,41)(H,42,43,44)/t16-,17+,18-,19+,20+,22-,23+,24-,25+,26-,29+,30-/m1/s1
InChIKey
AQFATIOBERWBDY-LNQSNDDKSA-N
Cross-matching ID
PubChem CID
20055804
UNII
PH9ATM6F5U
DrugBank ID
DB02426
TTD ID
D0Z0VL

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenine nucleotide translocator 1 (SLC25A4) TTU5A6Q ADT1_HUMAN Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
ADP/ATP translocase 2 (SLC25A5) OT1XIBMN ADT2_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction 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. (Ligand id: 4572).
2 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3 Human Adenine Nucleotide Translocase (ANT) Modulators Identified by High-Throughput Screening of Transgenic Yeast. J Biomol Screen. 2016 Apr;21(4):381-90. doi: 10.1177/1087057115624637. Epub 2016 Jan 8.