Tricladic acid B

Details

• Internal ID: 29a018fe-0e50-4db2-b3fe-3de1a2e5c3f7
• Taxonomy: Organic acids and derivatives > Hydroxy acids and derivatives > Medium-chain hydroxy acids and derivatives
• IUPAC Name: (2E)-2-[(6S)-6-hydroxyoctylidene]-3-methylidenebutanedioic acid
• SMILES (Canonical): CCC(CCCCC=C(C(=C)C(=O)O)C(=O)O)O
• SMILES (Isomeric): CC[C@@H](CCCC/C=C(\C(=C)C(=O)O)/C(=O)O)O
• InChI: InChI=1S/C13H20O5/c1-3-10(14)7-5-4-6-8-11(13(17)18)9(2)12(15)16/h8,10,14H,2-7H2,1H3,(H,15,16)(H,17,18)/b11-8+/t10-/m0/s1
• InChI Key: NSVBQXZBZSCZMM-NGPGYTDTSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₀O₅
• Molecular Weight: 256.29 g/mol
• Exact Mass: 256.13107373 g/mol
• Topological Polar Surface Area (TPSA): 94.80 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.97
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 9

Synonyms

• CHEMBL3581631

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9425	94.25%
Caco-2	-	0.5603	56.03%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.8218	82.18%
OATP2B1 inhibitior	-	0.8514	85.14%
OATP1B1 inhibitior	+	0.8934	89.34%
OATP1B3 inhibitior	+	0.9356	93.56%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	-	0.9350	93.50%
P-glycoprotein inhibitior	-	0.9588	95.88%
P-glycoprotein substrate	-	0.8570	85.70%
CYP3A4 substrate	-	0.5841	58.41%
CYP2C9 substrate	-	0.5754	57.54%
CYP2D6 substrate	-	0.8995	89.95%
CYP3A4 inhibition	-	0.8296	82.96%
CYP2C9 inhibition	-	0.8992	89.92%
CYP2C19 inhibition	-	0.9188	91.88%
CYP2D6 inhibition	-	0.8998	89.98%
CYP1A2 inhibition	-	0.7801	78.01%
CYP2C8 inhibition	-	0.9249	92.49%
CYP inhibitory promiscuity	-	0.9350	93.50%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7735	77.35%
Carcinogenicity (trinary)	Non-required	0.7352	73.52%
Eye corrosion	-	0.8343	83.43%
Eye irritation	+	0.7449	74.49%
Skin irritation	-	0.7107	71.07%
Skin corrosion	-	0.9398	93.98%
Ames mutagenesis	-	0.7954	79.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.5391	53.91%
Micronuclear	-	0.9500	95.00%
Hepatotoxicity	-	0.5466	54.66%
skin sensitisation	-	0.6599	65.99%
Respiratory toxicity	-	0.6667	66.67%
Reproductive toxicity	-	0.9065	90.65%
Mitochondrial toxicity	+	0.6375	63.75%
Nephrotoxicity	-	0.6267	62.67%
Acute Oral Toxicity (c)	III	0.5305	53.05%
Estrogen receptor binding	+	0.7088	70.88%
Androgen receptor binding	-	0.7315	73.15%
Thyroid receptor binding	-	0.5854	58.54%
Glucocorticoid receptor binding	+	0.5675	56.75%
Aromatase binding	-	0.7760	77.60%
PPAR gamma	+	0.8485	84.85%
Honey bee toxicity	-	0.9380	93.80%
Biodegradation	-	0.5750	57.50%
Crustacea aquatic toxicity	-	0.8100	81.00%
Fish aquatic toxicity	+	0.9831	98.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	94.04%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.88%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.73%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	88.10%	90.17%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.09%	96.47%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	86.49%	98.75%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	85.94%	97.34%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.11%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	81.23%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.61%	90.71%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.53%	97.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.50%	93.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122178993
• LOTUS: LTS0158869
• wikiData: Q77385604