1-Phosphatidyl-D-myo-inositol

Details

• Internal ID: d70bb159-e865-4ac7-8716-953e94c09bda
• Taxonomy: Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoinositols > Phosphatidylinositols
• IUPAC Name: [2-formyloxy-3-[hydroxy-[(2S,5S,6R)-2,3,4,5,6-pentahydroxycyclohexyl]oxyphosphoryl]oxypropyl] formate
• SMILES (Canonical): C(C(COP(=O)(O)OC1C(C(C(C(C1O)O)O)O)O)OC=O)OC=O
• SMILES (Isomeric): C(C(COP(=O)(O)OC1[C@@H]([C@H](C(C([C@@H]1O)O)O)O)O)OC=O)OC=O
• InChI: InChI=1S/C11H19O13P/c12-3-21-1-5(22-4-13)2-23-25(19,20)24-11-9(17)7(15)6(14)8(16)10(11)18/h3-11,14-18H,1-2H2,(H,19,20)/t5?,6?,7-,8?,9+,10-,11?/m0/s1
• InChI Key: GUBXYMKIJFOYOA-WSRCIYAPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₉O₁₃P
• Molecular Weight: 390.23 g/mol
• Exact Mass: 390.05632765 g/mol
• Topological Polar Surface Area (TPSA): 210.00 Ų
• XlogP: -4.40
• Atomic LogP (AlogP): -3.98
• H-Bond Acceptor: 12
• H-Bond Donor: 6
• Rotatable Bonds: 10

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8830	88.30%
Caco-2	-	0.8962	89.62%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	-	0.7571	75.71%
Subcellular localzation	Mitochondria	0.8810	88.10%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9204	92.04%
OATP1B3 inhibitior	+	0.9407	94.07%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9453	94.53%
P-glycoprotein inhibitior	-	0.7907	79.07%
P-glycoprotein substrate	-	0.8645	86.45%
CYP3A4 substrate	+	0.5346	53.46%
CYP2C9 substrate	-	0.8087	80.87%
CYP2D6 substrate	-	0.8481	84.81%
CYP3A4 inhibition	-	0.9792	97.92%
CYP2C9 inhibition	-	0.9182	91.82%
CYP2C19 inhibition	-	0.9079	90.79%
CYP2D6 inhibition	-	0.9259	92.59%
CYP1A2 inhibition	-	0.9159	91.59%
CYP2C8 inhibition	-	0.9277	92.77%
CYP inhibitory promiscuity	-	0.9884	98.84%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8011	80.11%
Carcinogenicity (trinary)	Non-required	0.6063	60.63%
Eye corrosion	-	0.8984	89.84%
Eye irritation	-	0.9768	97.68%
Skin irritation	-	0.7502	75.02%
Skin corrosion	-	0.7784	77.84%
Ames mutagenesis	-	0.5800	58.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4654	46.54%
Micronuclear	+	0.6059	60.59%
Hepatotoxicity	-	0.7250	72.50%
skin sensitisation	-	0.8338	83.38%
Respiratory toxicity	-	0.5444	54.44%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	+	0.5500	55.00%
Nephrotoxicity	-	0.5695	56.95%
Acute Oral Toxicity (c)	III	0.6077	60.77%
Estrogen receptor binding	+	0.6333	63.33%
Androgen receptor binding	-	0.6471	64.71%
Thyroid receptor binding	-	0.5158	51.58%
Glucocorticoid receptor binding	-	0.6515	65.15%
Aromatase binding	+	0.6790	67.90%
PPAR gamma	+	0.6390	63.90%
Honey bee toxicity	+	0.6800	68.00%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	-	0.7855	78.55%
Fish aquatic toxicity	+	0.7692	76.92%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	94.42%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.09%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.36%	89.34%
CHEMBL226	P30542	Adenosine A1 receptor	86.45%	95.93%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	85.35%	91.71%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	85.23%	94.01%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.34%	94.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	82.03%	95.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.77%	91.11%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.10%	85.31%

Plants that contains it

• Azadirachta indica
• Onobrychis viciifolia

Cross-Links

• PubChem: 53477912
• NPASS: NPC133765
• LOTUS: LTS0245234
• wikiData: Q105019974