Details of the Drug

General Information of Drug (ID: DMYQGDV)

Drug Name
MANGOSTIN
Synonyms
alpha-Mangostin; Mangostin; 6147/11/1; 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-en-1-yl)-9H-xanthen-9-one; Mangostine; NSC30552; NSC27593; NSC-30552; UNII-U6RIV93RU1; U6RIV93RU1; CHEMBL323197; CHEBI:67547; GNRIZKKCNOBBMO-UHFFFAOYSA-N; 1,3,6-trihydroxy-7-methoxy-2,8-diprenylxanthone; TNP00140; NSC 27593; NSC 30552; NSC 139154; AK105375; 1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one; 1,3,6-Trihydroxy-7-methoxy-2,8-bis(3-methyl-2-butenyl)-9H-xanthen-9-one; Q-100010
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 410.5
Logarithm of the Partition Coefficient (xlogp) 6.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C24H26O6
IUPAC Name
1,3,6-trihydroxy-7-methoxy-2,8-bis(3-methylbut-2-enyl)xanthen-9-one
Canonical SMILES
CC(=CCC1=C(C2=C(C=C1O)OC3=C(C2=O)C(=C(C(=C3)O)OC)CC=C(C)C)O)C
InChI
InChI=1S/C24H26O6/c1-12(2)6-8-14-16(25)10-19-21(22(14)27)23(28)20-15(9-7-13(3)4)24(29-5)17(26)11-18(20)30-19/h6-7,10-11,25-27H,8-9H2,1-5H3
InChIKey
GNRIZKKCNOBBMO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
5281650
ChEBI ID
CHEMBL323197
CAS Number
6147-11-1
UNII
U6RIV93RU1
DrugBank ID
DB14371
TTD ID
D06PRC
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Arachidonate 12-lipoxygenase (12-LOX) TT12ABZ LOX12_HUMAN Inhibitor [1]
Arachidonate 15-lipoxygenase (15-LOX) TTN9T81 LOX15_HUMAN Inhibitor [1]
Influenza Neuraminidase (Influ NA) TT50QJ3 NRAM_I33A0 Inhibitor [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Actin, aortic smooth muscle (ACTA2) OTEDLG8E ACTA_HUMAN Gene/Protein Processing [3]
Apoptosis-inducing factor 1, mitochondrial (AIFM1) OTKPWB7Q AIFM1_HUMAN Protein Interaction/Cellular Processes [4]
BH3-interacting domain death agonist (BID) OTOSHSHU BID_HUMAN Gene/Protein Processing [4]
Cytochrome c (CYCS) OTBFALJD CYC_HUMAN Gene/Protein Processing [4]
Dual specificity mitogen-activated protein kinase kinase 4 (MAP2K4) OTZPZX11 MP2K4_HUMAN Post-Translational Modifications [5]
Mitogen-activated protein kinase 1 (MAPK1) OTH85PI5 MK01_HUMAN Post-Translational Modifications [5]
Mitogen-activated protein kinase 3 (MAPK3) OTCYKGKO MK03_HUMAN Post-Translational Modifications [5]
Mitogen-activated protein kinase 8 (MAPK8) OTEREYS5 MK08_HUMAN Post-Translational Modifications [5]
Mitogen-activated protein kinase 9 (MAPK9) OTCEVJ9E MK09_HUMAN Post-Translational Modifications [5]
NAD-dependent protein deacetylase sirtuin-3, mitochondrial (SIRT3) OTMEF544 SIR3_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Discovery of platelet-type 12-human lipoxygenase selective inhibitors by high-throughput screening of structurally diverse libraries. Bioorg Med Chem. 2007 Nov 15;15(22):6900-8.
2 Xanthones with neuraminidase inhibitory activity from the seedcases of Garcinia mangostana. Bioorg Med Chem. 2010 Sep 1;18(17):6258-64.
3 -Mangostin alleviates liver fibrosis through Sirtuin 3-superoxide-high mobility group box 1 signaling axis. Toxicol Appl Pharmacol. 2019 Jan 15;363:142-153. doi: 10.1016/j.taap.2018.11.011. Epub 2018 Nov 29.
4 -Mangostin-induced apoptosis is mediated by estrogen receptor in human breast cancer cells. Food Chem Toxicol. 2014 Apr;66:158-65. doi: 10.1016/j.fct.2014.01.040. Epub 2014 Jan 28.
5 -mangostin suppresses human hepatocellular carcinoma cell invasion through inhibition of MMP-2 and MMP-9 expression and activating the ERK and JNK pathways. Environ Toxicol. 2017 Nov;32(11):2360-2370. doi: 10.1002/tox.22449. Epub 2017 Jul 19.