CID 94813

Details

• Internal ID: d7a7de87-5463-4a57-80f6-5482b99724e2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tricarboxylic acids and derivatives
• IUPAC Name: tributyl prop-1-ene-1,2,3-tricarboxylate
• SMILES (Canonical): CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC
• SMILES (Isomeric): CCCCOC(=O)CC(=CC(=O)OCCCC)C(=O)OCCCC
• InChI: InChI=1S/C18H30O6/c1-4-7-10-22-16(19)13-15(18(21)24-12-9-6-3)14-17(20)23-11-8-5-2/h13H,4-12,14H2,1-3H3
• InChI Key: BANLNYYTSYHBAP-UHFFFAOYSA-N
• Popularity: 10 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₃₀O₆
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.20423867 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 3.80
• Atomic LogP (AlogP): 3.33
• H-Bond Acceptor: 6
• H-Bond Donor: 0
• Rotatable Bonds: 13

Synonyms

• SCHEMBL15488073
• DTXSID50864093
• AKOS028108596

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9827	98.27%
Caco-2	+	0.8634	86.34%
Blood Brain Barrier	+	0.7750	77.50%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.7628	76.28%
OATP2B1 inhibitior	-	0.8560	85.60%
OATP1B1 inhibitior	+	0.9295	92.95%
OATP1B3 inhibitior	+	0.9487	94.87%
MATE1 inhibitior	-	0.6600	66.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.4498	44.98%
P-glycoprotein inhibitior	-	0.6402	64.02%
P-glycoprotein substrate	-	0.8012	80.12%
CYP3A4 substrate	+	0.5155	51.55%
CYP2C9 substrate	-	0.5905	59.05%
CYP2D6 substrate	-	0.9045	90.45%
CYP3A4 inhibition	-	0.8385	83.85%
CYP2C9 inhibition	-	0.8638	86.38%
CYP2C19 inhibition	-	0.8056	80.56%
CYP2D6 inhibition	-	0.9038	90.38%
CYP1A2 inhibition	-	0.8095	80.95%
CYP2C8 inhibition	-	0.8174	81.74%
CYP inhibitory promiscuity	-	0.7478	74.78%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.6523	65.23%
Carcinogenicity (trinary)	Non-required	0.6217	62.17%
Eye corrosion	-	0.5610	56.10%
Eye irritation	+	0.8204	82.04%
Skin irritation	-	0.6547	65.47%
Skin corrosion	-	0.9774	97.74%
Ames mutagenesis	-	0.8700	87.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4921	49.21%
Micronuclear	-	0.9800	98.00%
Hepatotoxicity	-	0.5875	58.75%
skin sensitisation	-	0.9080	90.80%
Respiratory toxicity	-	0.7889	78.89%
Reproductive toxicity	-	0.9667	96.67%
Mitochondrial toxicity	-	0.9875	98.75%
Nephrotoxicity	+	0.6580	65.80%
Acute Oral Toxicity (c)	IV	0.8625	86.25%
Estrogen receptor binding	-	0.7574	75.74%
Androgen receptor binding	-	0.6347	63.47%
Thyroid receptor binding	+	0.6672	66.72%
Glucocorticoid receptor binding	+	0.5837	58.37%
Aromatase binding	-	0.5121	51.21%
PPAR gamma	-	0.6452	64.52%
Honey bee toxicity	-	0.9712	97.12%
Biodegradation	+	0.7750	77.50%
Crustacea aquatic toxicity	+	0.5500	55.00%
Fish aquatic toxicity	+	0.9921	99.21%

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	95.54%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.28%	99.17%
CHEMBL255	P29275	Adenosine A2b receptor	92.53%	98.59%
CHEMBL2581	P07339	Cathepsin D	88.22%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.89%	89.34%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.73%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.75%	94.33%
CHEMBL226	P30542	Adenosine A1 receptor	85.59%	95.93%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.77%	80.78%
CHEMBL256	P0DMS8	Adenosine A3 receptor	80.71%	95.93%

Plants that contains it

• Seriphidium baldshuanicum

Cross-Links

• PubChem: 94813
• LOTUS: LTS0067590
• wikiData: Q81986361