[(2R)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate

Details

• Internal ID: 6af469af-8ad2-47cb-88ab-322196c17cef
• Taxonomy: Lipids and lipid-like molecules > Glycerophospholipids > Glycerophosphoglycerophosphoglycerols > Cardiolipins
• IUPAC Name: [(2R)-3-[[3-[[(2R)-2,3-diformyloxypropoxy]-hydroxyphosphoryl]oxy-2-hydroxypropoxy]-hydroxyphosphoryl]oxy-2-formyloxypropyl] formate
• InChI: InChI=1S/C13H22O17P2/c14-7-23-3-12(25-9-16)5-29-31(19,20)27-1-11(18)2-28-32(21,22)30-6-13(26-10-17)4-24-8-15/h7-13,18H,1-6H2,(H,19,20)(H,21,22)/t12-,13-/m1/s1
• InChI Key: VCGDSYLTBQKCQN-CHWSQXEVSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₁₇P₂
• Molecular Weight: 512.25 g/mol
• Exact Mass: 512.03322322 g/mol
• Topological Polar Surface Area (TPSA): 237.00 Ų
• XlogP: -3.10
• Atomic LogP (AlogP): -1.96
• H-Bond Acceptor: 15
• H-Bond Donor: 3
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7425	74.25%
Caco-2	-	0.8444	84.44%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.8818	88.18%
OATP2B1 inhibitior	-	0.8579	85.79%
OATP1B1 inhibitior	+	0.9286	92.86%
OATP1B3 inhibitior	+	0.9437	94.37%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.5745	57.45%
P-glycoprotein inhibitior	+	0.5904	59.04%
P-glycoprotein substrate	-	0.9036	90.36%
CYP3A4 substrate	-	0.5311	53.11%
CYP2C9 substrate	-	0.8097	80.97%
CYP2D6 substrate	-	0.8450	84.50%
CYP3A4 inhibition	-	0.9706	97.06%
CYP2C9 inhibition	-	0.9248	92.48%
CYP2C19 inhibition	-	0.8916	89.16%
CYP2D6 inhibition	-	0.9293	92.93%
CYP1A2 inhibition	-	0.9395	93.95%
CYP2C8 inhibition	-	0.9534	95.34%
CYP inhibitory promiscuity	-	0.9868	98.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.6438	64.38%
Carcinogenicity (trinary)	Non-required	0.5690	56.90%
Eye corrosion	+	0.6478	64.78%
Eye irritation	-	0.9234	92.34%
Skin irritation	-	0.7579	75.79%
Skin corrosion	-	0.5685	56.85%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7697	76.97%
Micronuclear	+	0.5200	52.00%
Hepatotoxicity	-	0.6216	62.16%
skin sensitisation	-	0.8718	87.18%
Respiratory toxicity	-	0.5000	50.00%
Reproductive toxicity	-	0.7000	70.00%
Mitochondrial toxicity	+	0.5250	52.50%
Nephrotoxicity	+	0.5995	59.95%
Acute Oral Toxicity (c)	III	0.6184	61.84%
Estrogen receptor binding	+	0.6075	60.75%
Androgen receptor binding	+	0.5633	56.33%
Thyroid receptor binding	-	0.5300	53.00%
Glucocorticoid receptor binding	-	0.5731	57.31%
Aromatase binding	-	0.6140	61.40%
PPAR gamma	+	0.5557	55.57%
Honey bee toxicity	+	0.6585	65.85%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.7800	78.00%
Fish aquatic toxicity	-	0.4431	44.31%

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	95.79%	97.29%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.13%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.79%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.45%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	82.02%	94.73%
CHEMBL2581	P07339	Cathepsin D	81.13%	98.95%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.36%	91.71%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 46931058
• LOTUS: LTS0227784
• wikiData: Q105283686