Triglyceride

Details

• Internal ID: f36e261b-892a-4faa-902a-a68ab52d85a6
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: 2,3-diformyloxypropyl formate
• SMILES (Canonical): C(C(COC=O)OC=O)OC=O
• SMILES (Isomeric): C(C(COC=O)OC=O)OC=O
• InChI: InChI=1S/C6H8O6/c7-3-10-1-6(12-5-9)2-11-4-8/h3-6H,1-2H2
• InChI Key: UFTFJSFQGQCHQW-UHFFFAOYSA-N
• Popularity: 82,574 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆H₈O₆
• Molecular Weight: 176.12 g/mol
• Exact Mass: 176.03208797 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 0.00
• Atomic LogP (AlogP): -1.13
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 8

Synonyms

• 32765-69-8
• glycerol triformate
• Triglyceride
• 2,3-diformyloxypropyl formate
• Glyceryl triformate
• Glycerol Triformate, Technical Grade
• 6PG7H8DN6D
• Propane-1,2,3-triyl triformate
• 1,2,3-Propanetriol, 1,2,3-triformate
• Glycerol, triformate
• 1,2,3-Propanetriyl triformate
• propane-1,2,3-triol triformate
• Glycerin-triformiat
• starbld0004771
• UNII-6PG7H8DN6D
• SCHEMBL2633186
• UFTFJSFQGQCHQW-UHFFFAOYSA-N
• DTXSID801029629
• Q640625
• J-018870

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8955	89.55%
Caco-2	-	0.6043	60.43%
Blood Brain Barrier	+	0.8000	80.00%
Human oral bioavailability	+	0.5429	54.29%
Subcellular localzation	Mitochondria	0.8827	88.27%
OATP2B1 inhibitior	-	0.8573	85.73%
OATP1B1 inhibitior	+	0.9416	94.16%
OATP1B3 inhibitior	+	0.9598	95.98%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	-	0.9464	94.64%
P-glycoprotein inhibitior	-	0.9697	96.97%
P-glycoprotein substrate	-	0.9789	97.89%
CYP3A4 substrate	-	0.6633	66.33%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8251	82.51%
CYP3A4 inhibition	-	0.9533	95.33%
CYP2C9 inhibition	-	0.8433	84.33%
CYP2C19 inhibition	-	0.8124	81.24%
CYP2D6 inhibition	-	0.9396	93.96%
CYP1A2 inhibition	-	0.8744	87.44%
CYP2C8 inhibition	-	0.9818	98.18%
CYP inhibitory promiscuity	-	0.8543	85.43%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.5576	55.76%
Carcinogenicity (trinary)	Non-required	0.5948	59.48%
Eye corrosion	+	0.9622	96.22%
Eye irritation	+	0.8961	89.61%
Skin irritation	+	0.5298	52.98%
Skin corrosion	-	0.6837	68.37%
Ames mutagenesis	-	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5465	54.65%
Micronuclear	-	0.7926	79.26%
Hepatotoxicity	-	0.5047	50.47%
skin sensitisation	-	0.6208	62.08%
Respiratory toxicity	-	0.6444	64.44%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.9250	92.50%
Nephrotoxicity	+	0.6004	60.04%
Acute Oral Toxicity (c)	III	0.6947	69.47%
Estrogen receptor binding	-	0.6111	61.11%
Androgen receptor binding	-	0.8340	83.40%
Thyroid receptor binding	-	0.8450	84.50%
Glucocorticoid receptor binding	-	0.8125	81.25%
Aromatase binding	-	0.7706	77.06%
PPAR gamma	-	0.7374	73.74%
Honey bee toxicity	-	0.4891	48.91%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.7600	76.00%
Fish aquatic toxicity	-	0.7105	71.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.57%	89.34%

Plants that contains it

• Asimina triloba
• Elaeagnus angustifolia
• Gossypium barbadense
• Ricinus communis

Cross-Links

• PubChem: 5460048
• LOTUS: LTS0070293
• wikiData: Q640625