Trimethyl 1,2,3-propanetricarboxylate

Details

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Internal ID 1eb49ed9-1bb7-4583-b6cb-d38cd57a4fca
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
IUPAC Name trimethyl propane-1,2,3-tricarboxylate
SMILES (Canonical) COC(=O)CC(CC(=O)OC)C(=O)OC
SMILES (Isomeric) COC(=O)CC(CC(=O)OC)C(=O)OC
InChI InChI=1S/C9H14O6/c1-13-7(10)4-6(9(12)15-3)5-8(11)14-2/h6H,4-5H2,1-3H3
InChI Key IXINWTSBOAMACD-UHFFFAOYSA-N
Popularity 4 references in papers

Physical and Chemical Properties

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Molecular Formula C9H14O6
Molecular Weight 218.20 g/mol
Exact Mass 218.07903816 g/mol
Topological Polar Surface Area (TPSA) 78.90 Ų
XlogP -0.30
Atomic LogP (AlogP) -0.10
H-Bond Acceptor 6
H-Bond Donor 0
Rotatable Bonds 5

Synonyms

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6138-26-7
Trimethyl propane-1,2,3-tricarboxylate
Tricarballylic acid trimethyl ester
1,2,3-Propanetricarboxylic acid, trimethyl ester
Tricarballylic acid trimethyl ester [MI]
UNII-SZ271Q89U2
1,2,3-Propanetricarboxylic Acid Trimethyl Ester
SZ271Q89U2
1,2,3-Propanetricarboxylic acid, 1,2,3-trimethyl ester
trimethyl tricarballylate
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Trimethyl 1,2,3-propanetricarboxylate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9664 96.64%
Caco-2 + 0.8171 81.71%
Blood Brain Barrier + 0.8000 80.00%
Human oral bioavailability + 0.5571 55.71%
Subcellular localzation Mitochondria 0.7670 76.70%
OATP2B1 inhibitior - 0.8492 84.92%
OATP1B1 inhibitior + 0.9602 96.02%
OATP1B3 inhibitior + 0.9487 94.87%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.9520 95.20%
P-glycoprotein inhibitior - 0.9505 95.05%
P-glycoprotein substrate - 0.9597 95.97%
CYP3A4 substrate - 0.6534 65.34%
CYP2C9 substrate - 0.6129 61.29%
CYP2D6 substrate - 0.8385 83.85%
CYP3A4 inhibition - 0.9652 96.52%
CYP2C9 inhibition - 0.9493 94.93%
CYP2C19 inhibition - 0.9584 95.84%
CYP2D6 inhibition - 0.9631 96.31%
CYP1A2 inhibition - 0.9604 96.04%
CYP2C8 inhibition - 0.9807 98.07%
CYP inhibitory promiscuity - 0.9532 95.32%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) + 0.5134 51.34%
Carcinogenicity (trinary) Non-required 0.7751 77.51%
Eye corrosion + 0.9166 91.66%
Eye irritation + 0.8736 87.36%
Skin irritation - 0.8377 83.77%
Skin corrosion - 0.9687 96.87%
Ames mutagenesis - 0.8000 80.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5961 59.61%
Micronuclear - 0.8800 88.00%
Hepatotoxicity - 0.5341 53.41%
skin sensitisation - 0.8416 84.16%
Respiratory toxicity - 0.9222 92.22%
Reproductive toxicity - 0.8778 87.78%
Mitochondrial toxicity - 0.9000 90.00%
Nephrotoxicity + 0.7289 72.89%
Acute Oral Toxicity (c) III 0.7032 70.32%
Estrogen receptor binding - 0.7766 77.66%
Androgen receptor binding - 0.6240 62.40%
Thyroid receptor binding - 0.8215 82.15%
Glucocorticoid receptor binding - 0.7134 71.34%
Aromatase binding - 0.7062 70.62%
PPAR gamma - 0.7838 78.38%
Honey bee toxicity - 0.9195 91.95%
Biodegradation - 0.6000 60.00%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.6829 68.29%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 94.33% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 89.51% 83.82%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 84.34% 94.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 84.00% 99.17%
CHEMBL3437 Q16853 Amine oxidase, copper containing 83.87% 94.00%
CHEMBL1907591 P30926 Neuronal acetylcholine receptor; alpha4/beta4 82.98% 100.00%
CHEMBL340 P08684 Cytochrome P450 3A4 80.83% 91.19%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Homalomena occulta

Cross-Links

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PubChem 581486
NPASS NPC26905