1D-myo-inositol 6-phosphate

Details

• Internal ID: a129c664-58d1-4da1-b221-076e4457d858
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Inositol phosphates
• IUPAC Name: [(2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl] dihydrogen phosphate
• SMILES (Canonical): C1(C(C(C(C(C1O)O)OP(=O)(O)O)O)O)O
• SMILES (Isomeric): [C@@H]1([C@H](C([C@H]([C@@H](C1O)O)O)OP(=O)(O)O)O)O
• InChI: InChI=1S/C6H13O9P/c7-1-2(8)4(10)6(5(11)3(1)9)15-16(12,13)14/h1-11H,(H2,12,13,14)/t1?,2-,3-,4-,5+,6?/m1/s1
• InChI Key: INAPMGSXUVUWAF-WWHKVMGRSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₁₃O₉P
• Molecular Weight: 260.14 g/mol
• Exact Mass: 260.02971899 g/mol
• Topological Polar Surface Area (TPSA): 168.00 Ų
• XlogP: -4.80

Synonyms

• Ins6P
• Ins(6)P
• D-myo-inositol (6)-phosphate
• D-myo-inositol (6)-monophosphate
• 1D-myo-inositol 6-(dihydrogen phosphate)
• (1R,2R,3R,4R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl dihydrogen phosphate
• I6P
• myo-Inositol 6-phosphate
• Myoinositol 4-phosphate
• Inositol 4-monophosphate
• 21667-10-7
• SCHEMBL2508779
• SCHEMBL3675513
• CHEBI:64838
• INAPMGSXUVUWAF-WWHKVMGRSA-N
• DTXSID301277483
• ((2R,3R,5R,6S)-2,3,4,5,6-pentahydroxycyclohexyl) dihydrogen phosphate
• D-myo-Inositol, 6-(dihydrogen phosphate)
• DL-myo-Inositol, 4-(dihydrogen phosphate)
• Q27133486
• 111901-84-9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.06%	96.09%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	86.69%	94.01%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.92%	97.29%

Plants that contains it

• Cajanus cajan

Cross-Links

• PubChem: 161368
• LOTUS: LTS0131689
• wikiData: Q104393045