Thaxteramide C

Details

• Internal ID: 16352be2-b542-4080-91f0-2037bc117fab
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2S)-2-[3-[[2-[[(2S)-2-[[(2S)-4-amino-2-[(3-amino-4,8-dimethyldec-8-enoyl)amino]-4-oxobutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
• InChI: InChI=1S/C39H55N7O10/c1-4-23(2)6-5-7-24(3)29(40)20-35(51)44-31(21-33(41)49)38(54)46-30(18-25-8-12-27(47)13-9-25)37(53)43-22-36(52)42-17-16-34(50)45-32(39(55)56)19-26-10-14-28(48)15-11-26/h4,8-15,24,29-32,47-48H,5-7,16-22,40H2,1-3H3,(H2,41,49)(H,42,52)(H,43,53)(H,44,51)(H,45,50)(H,46,54)(H,55,56)/t24?,29?,30-,31-,32-/m0/s1
• InChI Key: OCTHNVHQFJPSTK-GEWXTNJISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₅₅N₇O₁₀
• Molecular Weight: 781.90 g/mol
• Exact Mass: 781.40104098 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: -1.00
• Atomic LogP (AlogP): 0.41
• H-Bond Acceptor: 10
• H-Bond Donor: 10
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8064	80.64%
Caco-2	-	0.8745	87.45%
Blood Brain Barrier	-	0.6500	65.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.6990	69.90%
OATP2B1 inhibitior	-	0.5712	57.12%
OATP1B1 inhibitior	+	0.8180	81.80%
OATP1B3 inhibitior	+	0.9273	92.73%
MATE1 inhibitior	-	0.9418	94.18%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9227	92.27%
P-glycoprotein inhibitior	+	0.7474	74.74%
P-glycoprotein substrate	+	0.7571	75.71%
CYP3A4 substrate	+	0.6523	65.23%
CYP2C9 substrate	+	0.5821	58.21%
CYP2D6 substrate	-	0.7950	79.50%
CYP3A4 inhibition	-	0.8411	84.11%
CYP2C9 inhibition	-	0.8694	86.94%
CYP2C19 inhibition	-	0.7917	79.17%
CYP2D6 inhibition	-	0.8098	80.98%
CYP1A2 inhibition	-	0.9053	90.53%
CYP2C8 inhibition	+	0.6328	63.28%
CYP inhibitory promiscuity	-	0.8847	88.47%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.6185	61.85%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9088	90.88%
Skin irritation	-	0.7882	78.82%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3613	36.13%
Micronuclear	+	0.6500	65.00%
Hepatotoxicity	-	0.5915	59.15%
skin sensitisation	-	0.8702	87.02%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.7750	77.50%
Nephrotoxicity	-	0.7355	73.55%
Acute Oral Toxicity (c)	III	0.6877	68.77%
Estrogen receptor binding	+	0.7947	79.47%
Androgen receptor binding	+	0.7499	74.99%
Thyroid receptor binding	+	0.5319	53.19%
Glucocorticoid receptor binding	+	0.5388	53.88%
Aromatase binding	+	0.5886	58.86%
PPAR gamma	+	0.7216	72.16%
Honey bee toxicity	-	0.8367	83.67%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	+	0.9777	97.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.90%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.98%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.59%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	98.58%	97.23%
CHEMBL1255126	O15151	Protein Mdm4	97.85%	90.20%
CHEMBL236	P41143	Delta opioid receptor	97.71%	99.35%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.27%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.00%	93.10%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.67%	96.09%
CHEMBL2514	O95665	Neurotensin receptor 2	94.56%	100.00%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.61%	89.33%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.30%	97.21%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.92%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	92.79%	90.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.12%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.13%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.53%	90.71%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.52%	96.67%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.44%	94.45%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	90.22%	85.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.64%	95.89%
CHEMBL2535	P11166	Glucose transporter	88.14%	98.75%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.11%	96.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	87.17%	92.29%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.98%	89.50%
CHEMBL3401	O75469	Pregnane X receptor	86.44%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.94%	96.00%
CHEMBL3891	P07384	Calpain 1	84.79%	93.04%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	84.32%	97.53%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.18%	95.50%
CHEMBL249	P25103	Neurokinin 1 receptor	83.49%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	83.05%	91.19%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	83.01%	99.15%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.57%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.50%	96.95%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	82.37%	85.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.34%	95.56%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.05%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683221
• LOTUS: LTS0226729
• wikiData: Q105189565