Tyrobetaine

Details

• Internal ID: 0a3c2de1-8876-47df-9a02-ef5fb86686b2
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: [1-[[(2S)-1-[[1-[[(1S)-1-carboxyethyl]amino]-3-hydroxy-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-trimethylazanium
• SMILES (Canonical): CC(C)C(C(C(=O)NC(C)C(=O)O)NC(=O)C(CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)[N+](C)(C)C)O
• SMILES (Isomeric): C[C@@H](C(=O)O)NC(=O)C(C(C(C)C)O)NC(=O)[C@H](CC1=CC=C(C=C1)O)NC(=O)C(CC2=CC=C(C=C2)O)[N+](C)(C)C
• InChI: InChI=1S/C30H42N4O8/c1-17(2)26(37)25(29(40)31-18(3)30(41)42)33-27(38)23(15-19-7-11-21(35)12-8-19)32-28(39)24(34(4,5)6)16-20-9-13-22(36)14-10-20/h7-14,17-18,23-26,37H,15-16H2,1-6H3,(H5-,31,32,33,35,36,38,39,40,41,42)/p+1/t18-,23-,24?,25?,26?/m0/s1
• InChI Key: QFTDNMMLWLPCOY-VBRPOLMRSA-O
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₀H₄₃N₄O₈+
• Molecular Weight: 587.70 g/mol
• Exact Mass: 587.30808934 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): 0.53
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 14

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.9022	90.22%
Caco-2	-	0.8325	83.25%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5176	51.76%
OATP2B1 inhibitior	-	0.7132	71.32%
OATP1B1 inhibitior	+	0.9093	90.93%
OATP1B3 inhibitior	+	0.9296	92.96%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8649	86.49%
BSEP inhibitior	+	0.9002	90.02%
P-glycoprotein inhibitior	+	0.6434	64.34%
P-glycoprotein substrate	+	0.6869	68.69%
CYP3A4 substrate	+	0.5275	52.75%
CYP2C9 substrate	-	0.5838	58.38%
CYP2D6 substrate	-	0.8116	81.16%
CYP3A4 inhibition	-	0.9259	92.59%
CYP2C9 inhibition	-	0.8724	87.24%
CYP2C19 inhibition	-	0.8140	81.40%
CYP2D6 inhibition	-	0.8643	86.43%
CYP1A2 inhibition	-	0.8404	84.04%
CYP2C8 inhibition	-	0.7069	70.69%
CYP inhibitory promiscuity	-	0.9721	97.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8034	80.34%
Carcinogenicity (trinary)	Non-required	0.6794	67.94%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9335	93.35%
Skin irritation	-	0.8075	80.75%
Skin corrosion	-	0.9419	94.19%
Ames mutagenesis	-	0.7500	75.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4917	49.17%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.7344	73.44%
skin sensitisation	-	0.8847	88.47%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7125	71.25%
Nephrotoxicity	-	0.6016	60.16%
Acute Oral Toxicity (c)	III	0.6840	68.40%
Estrogen receptor binding	+	0.6953	69.53%
Androgen receptor binding	+	0.7262	72.62%
Thyroid receptor binding	+	0.5820	58.20%
Glucocorticoid receptor binding	+	0.7306	73.06%
Aromatase binding	+	0.5279	52.79%
PPAR gamma	+	0.6609	66.09%
Honey bee toxicity	-	0.9408	94.08%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.7500	75.00%
Fish aquatic toxicity	+	0.9024	90.24%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	96.48%	83.82%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.00%	99.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.46%	100.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.09%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.46%	92.29%
CHEMBL1255126	O15151	Protein Mdm4	91.34%	90.20%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	91.26%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	90.49%	100.00%
CHEMBL4072	P07858	Cathepsin B	89.92%	93.67%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.04%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.02%	93.10%
CHEMBL3837	P07711	Cathepsin L	88.97%	96.61%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.55%	91.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.24%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	84.90%	90.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.53%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	84.15%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.59%	90.71%
CHEMBL3308	P55212	Caspase-6	83.10%	97.56%
CHEMBL4208	P20618	Proteasome component C5	82.71%	90.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.34%	99.15%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.58%	92.80%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.57%	90.93%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.01%	85.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684536
• LOTUS: LTS0244084
• wikiData: Q105219752