(2-Formyloxy-3-phosphonooxypropyl) formate

Details

• Internal ID: 9ed6f840-c81b-4807-9611-359c8297d16f
• Taxonomy: Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphates > Diacylglycerophosphates > 1,2-diacylglycerol-3-phosphates
• IUPAC Name: (2-formyloxy-3-phosphonooxypropyl) formate
• SMILES (Canonical): C(C(COP(=O)(O)O)OC=O)OC=O
• SMILES (Isomeric): C(C(COP(=O)(O)O)OC=O)OC=O
• InChI: InChI=1S/C5H9O8P/c6-3-11-1-5(12-4-7)2-13-14(8,9)10/h3-5H,1-2H2,(H2,8,9,10)
• InChI Key: YOMDOOYNZDMRMW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₉O₈P
• Molecular Weight: 228.09 g/mol
• Exact Mass: 228.00350424 g/mol
• Topological Polar Surface Area (TPSA): 119.00 Ų
• XlogP: -1.70
• Atomic LogP (AlogP): -1.19
• H-Bond Acceptor: 6
• H-Bond Donor: 2
• Rotatable Bonds: 8

Synonyms

• Q32039171

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.8530	85.30%
Caco-2	-	0.7377	73.77%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8826	88.26%
OATP2B1 inhibitior	-	0.8542	85.42%
OATP1B1 inhibitior	+	0.9319	93.19%
OATP1B3 inhibitior	+	0.9442	94.42%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	-	0.9681	96.81%
P-glycoprotein inhibitior	-	0.9479	94.79%
P-glycoprotein substrate	-	0.9452	94.52%
CYP3A4 substrate	-	0.5617	56.17%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8669	86.69%
CYP3A4 inhibition	-	0.9724	97.24%
CYP2C9 inhibition	-	0.9181	91.81%
CYP2C19 inhibition	-	0.8902	89.02%
CYP2D6 inhibition	-	0.9267	92.67%
CYP1A2 inhibition	-	0.9388	93.88%
CYP2C8 inhibition	-	0.9585	95.85%
CYP inhibitory promiscuity	-	0.9803	98.03%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6911	69.11%
Carcinogenicity (trinary)	Non-required	0.5391	53.91%
Eye corrosion	+	0.5562	55.62%
Eye irritation	-	0.8110	81.10%
Skin irritation	-	0.7196	71.96%
Skin corrosion	+	0.5415	54.15%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5157	51.57%
Micronuclear	+	0.5400	54.00%
Hepatotoxicity	-	0.5224	52.24%
skin sensitisation	-	0.8598	85.98%
Respiratory toxicity	+	0.5222	52.22%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.6625	66.25%
Nephrotoxicity	+	0.6191	61.91%
Acute Oral Toxicity (c)	III	0.6556	65.56%
Estrogen receptor binding	+	0.5336	53.36%
Androgen receptor binding	-	0.5887	58.87%
Thyroid receptor binding	-	0.7818	78.18%
Glucocorticoid receptor binding	-	0.7717	77.17%
Aromatase binding	-	0.8427	84.27%
PPAR gamma	-	0.5000	50.00%
Honey bee toxicity	+	0.6696	66.96%
Biodegradation	-	0.6250	62.50%
Crustacea aquatic toxicity	-	0.7755	77.55%
Fish aquatic toxicity	-	0.5081	50.81%

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	97.03%	97.29%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.07%	91.71%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	93.72%	94.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.42%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.46%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.16%	89.34%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.11%	95.17%

Plants that contains it

• Onobrychis viciifolia

Cross-Links

• PubChem: 5460104
• NPASS: NPC47592