phosphatidyl (3,5) inositol bisphosphate - Moligand™ , Activator of TPC1;Activator of TPC2;Activator of TRPML1;Activator of TRPML2;Activator of TRPML3, CAS No.214282-36-7, Activator of TPC1;Activator of TPC2;Activator of TRPML1;Activator of TRPML2;Activator of TRPML3

CAS: 214282-36-7 Cat. No.: P612815 PubChem CID: 643961

GRADE & PURITY Moligand™

Synonyms

CHEBI:82954 | 3,5-bis(dihydrogen phosphate) (9CI) | 1,2-diyl dihexadecanoate | DTXSID90349238 | phosphatidyl (3,5) inositol biphosphate | phosphonooxy-cyclohexyloxy)-phos[horyloxy]propyl ester hexadecanoic acid | (R)-2-hexadecanoyloxy-3-[hydroxy-((1S,2R,3

Storage

Room temperature

Specifications

Synonyms

CHEBI:82954 | 3, 5-bis(dihydrogen phosphate) (9CI) | 1, 2-diyl dihexadecanoate | DTXSID90349238 | phosphatidyl (3, 5) inositol biphosphate | phosphonooxy-cyclohexyloxy)-phos[horyloxy]propyl ester hexadecanoic acid | (R)-2-hexadecanoyloxy-3-[hydroxy-((1S, 2R, 3

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

ACTIVATOR

Mechanism of action

Activator of TPC1;Activator of TPC2;Activator of TRPML1;Activator of TRPML2;Activator of TRPML3

Names and Identifiers

• Canonical Smiles: CCCCCCCCCCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCCCCCCCCCC)COP(=O)(OC1[C@H](O)[C@H](OP(=O)(O)O)C([C@@H]([C@H]1O)OP(=O)(O)O)O)O
• IUPAC Name: [(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] hexadecanoate
• InChIKey: UZMPYXSDDZXMAI-OHKKONBVSA-N
• INCHI: 1S/C41H81O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-34(42)55-31-33(57-35(43)30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)32-56-63(53,54)60-41-37(45)39(58-61(47,48)49)36(44)40(38(41)46)59-62(50,51)52/h33,36-41,44-46H,3-32H2,1-2H3,(H,53,54)(H2,47,48,49)(H2,50,51,52)/t33-,36?,37-,38-,39-,40+,41?/m1/s1
• Isomeric SMILES: CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC1[C@@H]([C@H](C([C@H]([C@H]1O)OP(=O)(O)O)O)OP(=O)(O)O)O)OC(=O)CCCCCCCCCCCCCCC
• PubChem CID: 643961

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Glycerophospholipids
      • Subclass Glycerophosphoinositol phosphates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Glycerophospholipids
• Subclass: Glycerophosphoinositol phosphates
• Intermediate Tree Nodes: Not available
• Direct Parent: Glycerophosphoinositol phosphates
• Alternative Parents: Phosphatidylinositols Inositol phosphates Monoalkyl phosphates Fatty acid esters Dialkyl phosphates Cyclohexanols Dicarboxylic acids and derivatives Carboxylic acid esters Polyols Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: Glycerophosphoinositol phosphate - Diacylglycerophosphoinositol - Glycerophosphoinositol - Inositol phosphate - Cyclohexanol - Fatty acid ester - Dialkyl phosphate - Monoalkyl phosphate - Cyclitol or derivatives - Dicarboxylic acid or derivatives - Organic phosphoric acid derivative - Phosphoric acid ester - Fatty acyl - Alkyl phosphate - Cyclic alcohol - Secondary alcohol - Carboxylic acid ester - Carboxylic acid derivative - Polyol - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as glycerophosphoinositol phosphates. These are lipids containing a common glycerophosphate skeleton linked to at least one fatty acyl chain and an inositol-5-phosphate moiety.
• External Descriptors: Not available

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)

TPCN2 Tchem Two pore calcium channel protein 2 (1 Activities)

Discover Target: TPCN2

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

TPCN1 Tchem Two pore calcium channel protein 1 (1 Activities)

Discover Target: TPCN1

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

MCOLN2 Tchem Mucolipin-2 (0 Activities)

Discover Target: MCOLN2

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

MCOLN1 Tchem Mucolipin-1 (1 Activities)

Discover Target: MCOLN1

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

MCOLN3 Tchem Mucolipin-3 (0 Activities)

Discover Target: MCOLN3

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

Chemical and Physical Properties

• Molecular Weight: 971.000 g/mol
• XLogP3: 8.000
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 19
• Rotatable Bond Count: 42
• Exact Mass: 970.458 Da
• Monoisotopic Mass: 970.458 Da
• Topological Polar Surface Area: 303.000 Ų
• Heavy Atom Count: 63
• Formal Charge: 0
• Complexity: 1310.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 5
• 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