Thalassotalic acid A

Details

• Internal ID: 4a5539db-4293-4c93-ad5b-c7c77f4c8cd9
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > N-acyl-alpha amino acids
• IUPAC Name: (Z)-2-(decanoylamino)-3-(4-hydroxyphenyl)prop-2-enoic acid
• InChI: InChI=1S/C19H27NO4/c1-2-3-4-5-6-7-8-9-18(22)20-17(19(23)24)14-15-10-12-16(21)13-11-15/h10-14,21H,2-9H2,1H3,(H,20,22)(H,23,24)/b17-14-
• InChI Key: LCWMLAAWWWWZBR-VKAVYKQESA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₇NO₄
• Molecular Weight: 333.40 g/mol
• Exact Mass: 333.19400834 g/mol
• Topological Polar Surface Area (TPSA): 86.60 Ų
• XlogP: 5.00
• Atomic LogP (AlogP): 4.07
• H-Bond Acceptor: 3
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

• (Z)-2-(decanoylamino)-3-(4-hydroxyphenyl)prop-2-enoic acid
• Thalassotalate a
• RefChem:189047
• 1867136-48-8
• CHEMBL3805523
• Thalabetaotalic acid A
• CHEBI:227321
• BDBM50168143

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9759	97.59%
Caco-2	-	0.7756	77.56%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.8571	85.71%
Subcellular localzation	Mitochondria	0.8231	82.31%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8274	82.74%
OATP1B3 inhibitior	+	0.9284	92.84%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8322	83.22%
BSEP inhibitior	-	0.6007	60.07%
P-glycoprotein inhibitior	-	0.7661	76.61%
P-glycoprotein substrate	-	0.7330	73.30%
CYP3A4 substrate	-	0.5776	57.76%
CYP2C9 substrate	-	0.7977	79.77%
CYP2D6 substrate	-	0.8655	86.55%
CYP3A4 inhibition	+	0.5990	59.90%
CYP2C9 inhibition	-	0.7380	73.80%
CYP2C19 inhibition	-	0.5323	53.23%
CYP2D6 inhibition	-	0.7711	77.11%
CYP1A2 inhibition	-	0.7720	77.20%
CYP2C8 inhibition	+	0.5983	59.83%
CYP inhibitory promiscuity	-	0.7676	76.76%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8511	85.11%
Carcinogenicity (trinary)	Non-required	0.6202	62.02%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.8368	83.68%
Skin irritation	-	0.7784	77.84%
Skin corrosion	-	0.9489	94.89%
Ames mutagenesis	-	0.8600	86.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3658	36.58%
Micronuclear	-	0.5000	50.00%
Hepatotoxicity	+	0.5450	54.50%
skin sensitisation	-	0.8698	86.98%
Respiratory toxicity	-	0.8667	86.67%
Reproductive toxicity	+	0.7563	75.63%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	+	0.5180	51.80%
Acute Oral Toxicity (c)	III	0.7391	73.91%
Estrogen receptor binding	+	0.6203	62.03%
Androgen receptor binding	+	0.7078	70.78%
Thyroid receptor binding	+	0.6324	63.24%
Glucocorticoid receptor binding	+	0.5711	57.11%
Aromatase binding	+	0.5943	59.43%
PPAR gamma	+	0.8272	82.72%
Honey bee toxicity	-	0.9901	99.01%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	+	0.7384	73.84%
Fish aquatic toxicity	+	0.9868	98.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	97.70%	99.17%
CHEMBL2581	P07339	Cathepsin D	96.93%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.24%	91.11%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	92.18%	92.08%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.48%	94.73%
CHEMBL230	P35354	Cyclooxygenase-2	87.19%	89.63%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.98%	96.09%
CHEMBL242	Q92731	Estrogen receptor beta	84.39%	98.35%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.64%	86.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.25%	93.56%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	83.07%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.57%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.14%	96.95%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 127050170
• LOTUS: LTS0249700
• wikiData: Q105150028