Thaxteramide A1

Details

• Internal ID: 6683dfc3-a328-455f-a3d8-40853807e39f
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-2-[[3-[[2-[[(2R)-2-[[(2S)-2-[[(2R)-2-[(3-amino-4-methyl-7-phenylhept-6-enoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]acetyl]amino]-2-methylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C46H61N7O12/c1-27(9-8-12-30-10-6-5-7-11-30)35(47)23-39(57)50-38(26-54)44(61)53-41(29(3)55)45(62)51-36(21-32-15-19-34(65-4)20-16-32)43(60)49-25-40(58)48-24-28(2)42(59)52-37(46(63)64)22-31-13-17-33(56)18-14-31/h5-8,10-20,27-29,35-38,41,54-56H,9,21-26,47H2,1-4H3,(H,48,58)(H,49,60)(H,50,57)(H,51,62)(H,52,59)(H,53,61)(H,63,64)/t27?,28?,29?,35?,36-,37-,38-,41+/m1/s1
• InChI Key: ASCSQLLRIGBYHA-BSTBANAQSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₁N₇O₁₂
• Molecular Weight: 904.00 g/mol
• Exact Mass: 903.43782041 g/mol
• Topological Polar Surface Area (TPSA): 308.00 Ų
• XlogP: -0.80
• Atomic LogP (AlogP): -0.09
• H-Bond Acceptor: 12
• H-Bond Donor: 11
• Rotatable Bonds: 26

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8543	85.43%
Caco-2	-	0.8694	86.94%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.8429	84.29%
Subcellular localzation	Mitochondria	0.6075	60.75%
OATP2B1 inhibitior	-	0.7118	71.18%
OATP1B1 inhibitior	+	0.8108	81.08%
OATP1B3 inhibitior	+	0.9355	93.55%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9171	91.71%
P-glycoprotein inhibitior	+	0.7452	74.52%
P-glycoprotein substrate	+	0.7054	70.54%
CYP3A4 substrate	+	0.6893	68.93%
CYP2C9 substrate	-	0.5984	59.84%
CYP2D6 substrate	-	0.7972	79.72%
CYP3A4 inhibition	-	0.8092	80.92%
CYP2C9 inhibition	-	0.8826	88.26%
CYP2C19 inhibition	-	0.7497	74.97%
CYP2D6 inhibition	-	0.6891	68.91%
CYP1A2 inhibition	-	0.8894	88.94%
CYP2C8 inhibition	+	0.7879	78.79%
CYP inhibitory promiscuity	-	0.9012	90.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.6373	63.73%
Eye corrosion	-	0.9898	98.98%
Eye irritation	-	0.9050	90.50%
Skin irritation	-	0.8037	80.37%
Skin corrosion	-	0.9434	94.34%
Ames mutagenesis	-	0.6737	67.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7416	74.16%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	-	0.7311	73.11%
skin sensitisation	-	0.8872	88.72%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.7568	75.68%
Acute Oral Toxicity (c)	III	0.7039	70.39%
Estrogen receptor binding	+	0.7970	79.70%
Androgen receptor binding	+	0.7699	76.99%
Thyroid receptor binding	+	0.5825	58.25%
Glucocorticoid receptor binding	+	0.6145	61.45%
Aromatase binding	+	0.5245	52.45%
PPAR gamma	+	0.7627	76.27%
Honey bee toxicity	-	0.7687	76.87%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.9463	94.63%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.36%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.20%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.35%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	98.03%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.85%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.66%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.05%	96.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.95%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	95.64%	91.71%
CHEMBL236	P41143	Delta opioid receptor	94.50%	99.35%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	94.39%	89.33%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	94.12%	96.67%
CHEMBL2535	P11166	Glucose transporter	93.79%	98.75%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.59%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.51%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.07%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.59%	96.95%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	90.84%	94.97%
CHEMBL221	P23219	Cyclooxygenase-1	90.61%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.22%	93.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	90.15%	93.10%
CHEMBL4208	P20618	Proteasome component C5	89.14%	90.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	88.40%	94.08%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.09%	97.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.90%	86.33%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.73%	94.23%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.65%	91.07%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.12%	95.89%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	85.29%	97.29%
CHEMBL226	P30542	Adenosine A1 receptor	85.27%	95.93%
CHEMBL2514	O95665	Neurotensin receptor 2	84.32%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	83.29%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	82.71%	91.19%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.93%	97.88%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	81.85%	92.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.84%	97.14%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	81.53%	89.67%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.93%	97.53%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683217
• LOTUS: LTS0266102
• wikiData: Q104917749