Halocyamine B

Details

• Internal ID: bb29e229-6e14-44bb-a9fe-65d4bf048995
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Tyrosine and derivatives
• IUPAC Name: (2S,3R)-2-amino-N-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-[(2S)-2-[[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-hydroxybutanamide
• InChI: InChI=1S/C29H32BrN7O6/c1-15(38)26(32)29(43)37(27(41)21(31)8-16-2-5-24(39)25(40)9-16)28(42)23(11-19-13-33-14-36-19)34-7-6-17-12-35-22-10-18(30)3-4-20(17)22/h2-7,9-10,12-15,21,23,26,34-35,38-40H,8,11,31-32H2,1H3,(H,33,36)/b7-6-/t15-,21+,23+,26+/m1/s1
• InChI Key: AOYPXEUCIFBDES-IKEBQYQCSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₉H₃₂BrN₇O₆
• Molecular Weight: 654.50 g/mol
• Exact Mass: 653.15974 g/mol
• Topological Polar Surface Area (TPSA): 224.00 Ų
• XlogP: 1.60
• Atomic LogP (AlogP): 1.40
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 11

Synonyms

• 122548-04-3
• (2S,3R)-2-amino-N-[(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoyl]-N-[(2S)-2-[[(Z)-2-(6-bromo-1H-indol-3-yl)ethenyl]amino]-3-(1H-imidazol-5-yl)propanoyl]-3-hydroxybutanamide
• Threonyl-6,7-dihydroxyphenylalanyl-histidyl-6-bromo-8,9-didehydrotryptamine
• L-Histidinamide, L-threonyl-3-hydroxy-L-tyrosyl-N-((1Z)-2-(6-bromo-1H-indol-3-yl)ethenyl)-
• L-Histidinamide, L-threonyl-3-hydroxy-L-tyrosyl-N-(2-(6-bromo-1H-indol-3-yl)ethenyl)-, (Z)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9431	94.31%
Caco-2	-	0.8748	87.48%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4265	42.65%
OATP2B1 inhibitior	-	0.5670	56.70%
OATP1B1 inhibitior	+	0.8401	84.01%
OATP1B3 inhibitior	+	0.9400	94.00%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9458	94.58%
P-glycoprotein inhibitior	+	0.7317	73.17%
P-glycoprotein substrate	+	0.6775	67.75%
CYP3A4 substrate	+	0.6582	65.82%
CYP2C9 substrate	-	0.8000	80.00%
CYP2D6 substrate	-	0.7954	79.54%
CYP3A4 inhibition	-	0.6351	63.51%
CYP2C9 inhibition	-	0.7759	77.59%
CYP2C19 inhibition	-	0.7899	78.99%
CYP2D6 inhibition	-	0.8584	85.84%
CYP1A2 inhibition	-	0.6586	65.86%
CYP2C8 inhibition	+	0.7742	77.42%
CYP inhibitory promiscuity	+	0.7071	70.71%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7719	77.19%
Carcinogenicity (trinary)	Non-required	0.4326	43.26%
Eye corrosion	-	0.9871	98.71%
Eye irritation	-	0.9394	93.94%
Skin irritation	-	0.8050	80.50%
Skin corrosion	-	0.9373	93.73%
Ames mutagenesis	-	0.5400	54.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8307	83.07%
Micronuclear	+	0.9300	93.00%
Hepatotoxicity	-	0.5125	51.25%
skin sensitisation	-	0.8736	87.36%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.9372	93.72%
Acute Oral Toxicity (c)	III	0.6031	60.31%
Estrogen receptor binding	+	0.7401	74.01%
Androgen receptor binding	+	0.8207	82.07%
Thyroid receptor binding	+	0.6992	69.92%
Glucocorticoid receptor binding	+	0.6948	69.48%
Aromatase binding	+	0.5561	55.61%
PPAR gamma	+	0.6866	68.66%
Honey bee toxicity	-	0.6985	69.85%
Biodegradation	-	0.9500	95.00%
Crustacea aquatic toxicity	-	0.7041	70.41%
Fish aquatic toxicity	+	0.8540	85.40%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.42%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.63%	96.09%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	97.37%	92.29%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.28%	91.11%
CHEMBL3038469	P24941	CDK2/Cyclin A	95.98%	91.38%
CHEMBL3492	P49721	Proteasome Macropain subunit	95.68%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.06%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.89%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.70%	99.15%
CHEMBL4208	P20618	Proteasome component C5	89.79%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.46%	99.17%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.33%	97.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.27%	96.90%
CHEMBL2535	P11166	Glucose transporter	88.91%	98.75%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	87.56%	92.68%
CHEMBL213	P08588	Beta-1 adrenergic receptor	85.75%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.68%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.58%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.56%	91.49%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.26%	96.28%
CHEMBL221	P23219	Cyclooxygenase-1	84.04%	90.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.86%	95.89%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.46%	96.95%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	81.16%	85.30%
CHEMBL1255126	O15151	Protein Mdm4	81.04%	90.20%
CHEMBL2179	P04062	Beta-glucocerebrosidase	80.85%	85.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.82%	85.14%
CHEMBL4296013	Q5VWK5	Interleukin-23 receptor	80.73%	88.00%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	80.55%	85.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.40%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.33%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.04%	90.08%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 6444161
• LOTUS: LTS0022695
• wikiData: Q104916073