Phytic acid

Details

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Internal ID 761be086-41d6-45d5-9bd9-e7ede782e18d
Taxonomy Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclitols and derivatives > Inositol phosphates
IUPAC Name (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
SMILES (Canonical) C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
SMILES (Isomeric) C1(C(C(C(C(C1OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O)OP(=O)(O)O
InChI InChI=1S/C6H18O24P6/c7-31(8,9)25-1-2(26-32(10,11)12)4(28-34(16,17)18)6(30-36(22,23)24)5(29-35(19,20)21)3(1)27-33(13,14)15/h1-6H,(H2,7,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)
InChI Key IMQLKJBTEOYOSI-UHFFFAOYSA-N
Popularity 5,459 references in papers

Physical and Chemical Properties

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Molecular Formula C6H18O24P6
Molecular Weight 660.04 g/mol
Exact Mass 659.86137342 g/mol
Topological Polar Surface Area (TPSA) 401.00 Ų
XlogP -10.30
Atomic LogP (AlogP) -3.13
H-Bond Acceptor 12
H-Bond Donor 12
Rotatable Bonds 12

Synonyms

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83-86-3
Fytic acid
Phytate
Inositol hexaphosphate
Alkalovert
myo-inositol hexakisphosphate
myo-Inositol hexaphosphate
Alkovert
Phytine
Acide fytique
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Phytic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.6947 69.47%
Caco-2 - 0.7420 74.20%
Blood Brain Barrier + 0.7500 75.00%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.8432 84.32%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9754 97.54%
OATP1B3 inhibitior + 0.9530 95.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.8022 80.22%
P-glycoprotein inhibitior - 0.6024 60.24%
P-glycoprotein substrate - 0.9926 99.26%
CYP3A4 substrate - 0.6835 68.35%
CYP2C9 substrate - 0.8121 81.21%
CYP2D6 substrate - 0.8012 80.12%
CYP3A4 inhibition - 0.9813 98.13%
CYP2C9 inhibition - 0.9200 92.00%
CYP2C19 inhibition - 0.8948 89.48%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.9400 94.00%
CYP2C8 inhibition - 0.9920 99.20%
CYP inhibitory promiscuity - 0.9738 97.38%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7539 75.39%
Carcinogenicity (trinary) Non-required 0.5762 57.62%
Eye corrosion - 0.5620 56.20%
Eye irritation + 0.7647 76.47%
Skin irritation + 0.5173 51.73%
Skin corrosion + 0.6195 61.95%
Ames mutagenesis - 0.9400 94.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3900 39.00%
Micronuclear + 0.6200 62.00%
Hepatotoxicity + 0.5303 53.03%
skin sensitisation - 0.7928 79.28%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity - 0.6000 60.00%
Mitochondrial toxicity + 0.6875 68.75%
Nephrotoxicity + 0.7500 75.00%
Acute Oral Toxicity (c) III 0.6828 68.28%
Estrogen receptor binding + 0.7381 73.81%
Androgen receptor binding - 0.7229 72.29%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding - 0.7054 70.54%
Aromatase binding - 0.6266 62.66%
PPAR gamma + 0.5968 59.68%
Honey bee toxicity + 0.7084 70.84%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6655 66.55%
Fish aquatic toxicity + 0.7661 76.61%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3230 O95977 Sphingosine 1-phosphate receptor Edg-6 86.18% 94.01%
CHEMBL1951 P21397 Monoamine oxidase A 85.22% 91.49%
CHEMBL3892 Q99500 Sphingosine 1-phosphate receptor Edg-3 84.74% 97.29%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.82% 96.09%

Cross-Links

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PubChem 890
NPASS NPC188428
LOTUS LTS0210346
wikiData Q104388221