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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1233511
CHEMBL1233511
Compound Name PHYTIC ACID
ChEMBL Synonyms FYTIC ACID | PHYTATE SODIUM | PHYTATE PERSODIUM | E391 | Rencal | SQ 9343 | PHYTIC ACID
Max Phase 3
Trade Names
Molecular Formula C6H18O24P6

Additional synonyms for CHEMBL1233511 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OP(=O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H](OP ...
Download SMILES
Standard InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34( ...
Download InChI
Standard InChI Key IMQLKJBTEOYOSI-GPIVLXJGSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1233511

Molecule Features

CHEMBL1233511 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
PregnancyD011247EFO:0002950pregnancy3ClinicalTrials

Clinical Data

ClinicalTrials.gov PHYTIC ACID
The Cochrane Collaboration PHYTIC ACID

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL1233511. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 0.999
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.994
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.983
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.663
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.415
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.345
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.302
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.268
CHEMBL1907 Aminopeptidase N Homo sapiens 0.260



10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5720 P2Y purinoceptor 1 Meleagris gallopavo 1.000
CHEMBL4398 Purinergic receptor P2Y2 Homo sapiens 1.000
CHEMBL4714 Pyrimidinergic receptor P2Y6 Homo sapiens 0.999
CHEMBL2123 Pyrimidinergic receptor P2Y4 Homo sapiens 0.997
CHEMBL4518 Purinergic receptor P2Y14 Homo sapiens 0.957
CHEMBL5328 Thymidylate synthase Lactobacillus casei 0.728
CHEMBL1782 Farnesyl diphosphate synthase Homo sapiens 0.507
CHEMBL2787 Metabotropic glutamate receptor 4 Rattus norvegicus 0.434
CHEMBL247 Human immunodeficiency virus type 1 reverse transcriptase Human immunodeficiency virus 1 0.415
CHEMBL2288 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 Homo sapiens 0.288
CHEMBL2599 Tyrosine-protein kinase SYK Homo sapiens 0.275
CHEMBL3250 Lysophosphatidic acid receptor Edg-7 Homo sapiens 0.213

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
660 659.8614 -3.13 12 400.56 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 12 3 24 12 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.13 - -15.78 -29.99 0 36 0.09

Structural Alerts

There are 8 structural alerts for CHEMBL1233511. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IMQLKJBTEOYOSI-GPIVLXJGSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1233511



Brenda 58022 85252 8178 61171 220 1082 5734 2024 12563 111997
ChEBI 17401
ChemicalBook CB4321770
DrugCentral 3465
eMolecules 713562
EPA CompTox Dashboard DTXSID40889331
FDA SRS 7IGF0S7R8I
IBM Patent System 67A3BD497055BF4F5CEAC2339673DDD7
KEGG Ligand C01204
Metabolights MTBLC17401
MolPort MolPort-003-937-546
Nikkaji J1.438.350F J9.332G
PDBe IHP I6P
PubChem: Thomson Pharma 14888176 125302483
SureChEMBL SCHEMBL19249
ZINC ZINC000169289809

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/IMQLKJBTEOYOSI-GPIVLXJGSA-N spacer
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