Phytic acid

Details

• 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: 5,753 references in papers

Physical and Chemical Properties

• 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

• (2,3,4,5,6-pentaphosphonooxycyclohexyl) dihydrogen phosphate
• Inositol 1,2,3,4,5,6-hexakisphosphate
• RefChem:929237
• Phytic acid
• 83-86-3
• Fytic acid
• Inositol hexaphosphate
• Alkalovert
• myo-inositol hexakisphosphate
• myo-Inositol hexaphosphate
• Acide fytique
• Acido fitico
• Alkovert
• Phytine
• Acidum fyticum
• Exfoderm
• myo-Inosistol hexakisphosphate
• myo-Inositol, hexakis(dihydrogen phosphate)
• CCRIS 4513
• inositol hexakisphosphate
• myo-Inositol, 1,2,3,4,5,6-hexakis(dihydrogen phosphate)
• inositolhexaphosphoric acid
• Dermofeel pa-3
• Inositol hexaphosphoric acid
• Saeure des phytins
• Fytic acid [INN]
• 1D-myo-inositol hexakisphosphate
• myo-inositol hexakis(dihydrogen phosphate)
• CHEBI:17401
• Inosithexaphosphorsaeure
• C6H18O24P6
• NSC-269896
• 7IGF0S7R8I
• INOSITOL, HEXAKIS(DIHYDROGEN PHOSPHATE), myo-
• IP6
• myo-Inositol 1,2,3,4,5,6-hexakisphosphate
• D-chiro inositol hexakisphosphate
• D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
• 1D-myo-Inositol 1,2,3,4,5,6-hexakisphosphate
• Phytin
• Phyton
• MFCD00082309
• NSC269896
• Phytic Acid Potassium Salt
• rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexayl hexakis(dihydrogen phosphate)
• Phytic acid (potassium)
• Phytic Acid (Technical Grade)
• Saure des phytins
• Saure des phytins [German]
• Acide fytique [INN-French]
• Acido fitico [INN-Spanish]
• Acidum fyticum [INN-Latin]
• 33705-24-7
• IHP
• Inosithexaphosphorsaure
• Inosithexaphosphorsaure [German]
• EINECS 201-506-6
• meso-Inositol hexaphosphate
• UNII-7IGF0S7R8I
• Inositol hexakis(phosphate)
• NSC 269896
• myo-Inositol hexakis(phosphate)
• hexasodium-phytate
• 1zsh
• Potassium Phytate; IP6 Potassium Salt; Inositol Hexaphosphate Potassium Salt; Hexakis(dihydrogen phosphate)-myo-inositol Potassium Salt;
• 1bq3
• Phytic acid (Standard)
• Hexakis(dihydrogen phosphate) myo-inositol
• Phytic acid (dry powder)
• PHYTIC ACID [MI]
• Epitope ID:144992
• FYTIC ACID [MART.]
• SCHEMBL19249
• FYTIC ACID [WHO-DD]
• SCHEMBL136587
• IP-6
• orb1304788
• SCHEMBL1681470
• SCHEMBL1681701
• SCHEMBL1682030
• SCHEMBL9164308
• SCHEMBL9741350
• CHEMBL1233511
• CHEMBL2005481
• SCHEMBL12137150
• SCHEMBL12138455
• SCHEMBL12549553
• SCHEMBL15374707
• SCHEMBL17006482
• HY-N0814R
• diphosphoinositol tetrakisphosphate
• DTXSID00861653
• DTXSID40889331
• MSK2315
• CHEBI:187038
• IMQLKJBTEOYOSI-OBXALCGXSA-N
• HY-N0814
• Phytic acid, 50% aqueous solution
• s3793
• AKOS015856604
• AKOS015901448
• AC-8037
• CCG-270338
• CS-6330
• DB14981
• FP15327
• FP59532
• D-myo-Inositol 1,2,3,4,5,6-Hexakisphosphate Sodium Salt Hydrate, Zea mays (>85% purity)
• NCGC00483012-01
• E391
• FS-10465
• NCI60_002200
• NCI60_038627
• PD006549
• PD008378
• PD054429
• Phytic acid solution 50 % (w/w) in H2O
• NS00007450
• NS00122262
• P0409
• D-myo-Inositol-1,2,3,4,5,6-hexaphosphate
• A11614
• C01204
• inositol polyphosphate, inositol hexakisphosphate
• EN300-19650970
• Q409679
• SR-01000944523
• Phytic Acid (ca. 50% in Water, ca. 1.1mol/L)
• SR-01000944523-1
• BRD-K70007857-001-01-7
• I14-15308
• myo-Inositol hexaphosphoric acid;myo-Inositol hexakisphosphate
• {[2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
• myo-Inositol hexakisphosphate;InsP6;myo-Inositol hexaphosphoric acid
• (1R,2S,3r,4R,5S,6s)-cyclohexane-1,2,3,4,5,6-hexayl hexakis[dihydrogen (phosphate)]
• [(1S,2R,3r,4S,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxyphosphonic acid
• {[(1r,2R,3S,4s,5R,6S)-2,3,4,5,6-pentakis(phosphonooxy)cyclohexyl]oxy}phosphonic acid
• MYO-INOSITOL HEXAKISPHOSPHATE; INOSITOL 1,2,3,4,5,6-HEXAKISPHOSPHATE
• MYO-INOSITOL, 1,2,3,4,5,6-HEXAKIS(DIHYDROGEN PHOSPHATE),60% IN WATER
• rel-(1R,2r,3S,4R,5s,6S)-Cyclohexane-1,2,3,4,5,6-hexaylhexakis(dihydrogenphosphate)
• 1,2,3,4,5,6-cyclohexanehexol, hexakis(dihydrogen phosphate), (1alpha,2alpha,3alpha,4beta,5alpha,6beta)-

2D Structure

ADMET Properties (via admetSAR 2)

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

Proven Targets:

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%

Plants that contains it

• Antirrhinum majus
• Avena sativa
• Brassica napus
• Clitoria ternatea
• Dendrobium lowii
• Dioscorea oppositifolia
• Dioscorea polystachya
• Glycine max
• Gossypium hirsutum
• Lilium henryi
• Lilium longiflorum
• Linum usitatissimum
• Moringa peregrina
• Oryza sativa
• Physostigma venenosum
• Pinus halepensis
• Strelitzia reginae
• Theobroma cacao
• Trigonella foenum-graecum
• Triticum aestivum
• Vachellia nilotica
• Vicia faba
• Zizania aquatica

Cross-Links

• PubChem: 890
• NPASS: NPC188428
• LOTUS: LTS0210346
• wikiData: Q104388221