dioctanoylglycerol pyrophosphate - Moligand™ , Antagonist of GPR87;Antagonist of P2RY10;Antagonist of LPA 1 receptor;Agonist of LPA 3 receptor;Antagonist of LPA 3 receptor, CAS No.D609904, Antagonist of GPR87;Antagonist of P2RY10;Antagonist of LPA 1 receptor;Agonist of LPA 3 receptor;Antagonist of LPA 3 receptor

CAS: D609904 Cat. No.: D609904 PubChem CID: 10051843

GRADE & PURITY Moligand™

Synonyms

DGPP | DGPP 8:0

Storage

Room temperature

Specifications

Synonyms

DGPP | DGPP 8:0

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

AGONIST, ANTAGONIST

Mechanism of action

Antagonist of GPR87;Antagonist of P2RY10;Antagonist of LPA 1 receptor;Agonist of LPA 3 receptor;Antagonist of LPA 3 receptor

Names and Identifiers

• Canonical Smiles: CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(OP(=O)(O)O)O
• IUPAC Name: [(2R)-3-(hydroxy-phosphonooxyphosphoryl)oxy-2-octanoyloxypropyl] octanoate
• InChIKey: MBDSUZSCJLRKPC-QGZVFWFLSA-N
• INCHI: 1S/C19H38O11P2/c1-3-5-7-9-11-13-18(20)27-15-17(16-28-32(25,26)30-31(22,23)24)29-19(21)14-12-10-8-6-4-2/h17H,3-16H2,1-2H3,(H,25,26)(H2,22,23,24)/t17-/m1/s1
• Isomeric SMILES: CCCCCCCC(=O)OC[C@H](COP(=O)(O)OP(=O)(O)O)OC(=O)CCCCCCC
• PubChem CID: 10051843

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerophospholipids
      • Subclass Glycero-3-pyrophosphates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycero-3-pyrophosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrophosphatidic acids
• Alternative Parents: Organic pyrophosphates Monoalkyl phosphates Fatty acid esters Dicarboxylic acids and derivatives Carboxylic acid esters Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Diacyl-glycerol-3-pyrophosphate - Organic pyrophosphate - Fatty acid ester - Monoalkyl phosphate - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Alkyl phosphate - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Organooxygen compound - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrophosphatidic acids. These are lipids structurally characterized by the presence of a glycerol moiety bonded to two aliphatic chains through ester linkages, and to a pyrophosphate group.
• External Descriptors: octanoate ester - 1,2-diacyl-sn-glycerol 3-diphosphate

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GPR87 Tchem G-protein coupled receptor 87 (0 Activities)

Discover Target: GPR87

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LPAR3 Tchem Lysophosphatidic acid receptor 3 (1 Activities)

Discover Target: LPAR3

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LPAR1 Tchem Lysophosphatidic acid receptor 1 (0 Activities)

Discover Target: LPAR1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

P2RY10 Tchem Putative P2Y purinoceptor 10 (0 Activities)

Discover Target: P2RY10

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

LPAR1 Tchem Lysophosphatidic acid receptor Edg-2 (779 Activities)

Discover Target: LPAR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LPAR2 Tchem Lysophosphatidic acid receptor Edg-4 (418 Activities)

Discover Target: LPAR2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

LPAR3 Tchem Lysophosphatidic acid receptor Edg-7 (471 Activities)

Discover Target: LPAR3

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 504.400 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 22
• Exact Mass: 504.189 Da
• Monoisotopic Mass: 504.189 Da
• Topological Polar Surface Area: 166.000 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 620.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1