Trichobrachin-IIA

Details

• Internal ID: 1f67a9f1-4b78-4cc2-a000-72d92f39f256
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• InChI: InChI=1S/C64H110N16O18/c1-31(2)29-38(47(87)77-64(22,23)57(98)80-28-24-25-39(80)48(88)71-43(33(5)6)50(90)91)69-41(83)30-66-51(92)58(10,11)78-49(89)42(32(3)4)72-55(96)61(16,17)76-46(86)37(26-27-40(65)82)70-54(95)62(18,19)79-56(97)63(20,21)75-45(85)35(8)68-53(94)60(14,15)74-44(84)34(7)67-52(93)59(12,13)73-36(9)81/h31-35,37-39,42-43H,24-30H2,1-23H3,(H2,65,82)(H,66,92)(H,67,93)(H,68,94)(H,69,83)(H,70,95)(H,71,88)(H,72,96)(H,73,81)(H,74,84)(H,75,85)(H,76,86)(H,77,87)(H,78,89)(H,79,97)(H,90,91)
• InChI Key: XRDRZVACMTUBSJ-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₁₀N₁₆O₁₈
• Molecular Weight: 1391.70 g/mol
• Exact Mass: 1390.81840072 g/mol
• Topological Polar Surface Area (TPSA): 508.00 Ų
• XlogP: -0.70
• Atomic LogP (AlogP): -2.97
• H-Bond Acceptor: 17
• H-Bond Donor: 16
• Rotatable Bonds: 36

Synonyms

• RefChem:191057
• 2-((1-(2-((2-((2-((2-((2-((2-((2-((2-((2-(2-((2-(2-((2-acetamido-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)propanoylamino)-2-methylpropanoyl)amino)-2-methylpropanoyl)amino)-5-amino-5-oxopentanoyl)amino)-2-methylpropanoyl)amino)-3-methylbutanoyl)amino)-2-methylpropanoyl)amino)acetyl)amino)-4-methylpentanoyl)amino)-2-methylpropanoyl)pyrrolidine-2-carbonyl)amino)-3-methylbutanoic acid
• 2-((hydroxy(1-(2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxy-2-((1-hydroxyethylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)propylidene)amino)-2-methylpropylidene)amino)-2-methylpropylidene)amino)-4-(C-hydroxycarbonimidoyl)butylidene)amino)-2-methylpropylidene)amino)-3-methylbutylidene)amino)-2-methylpropylidene)amino)ethylidene)amino)-4-methylpentylidene)amino)-2-methylpropanoyl)pyrrolidin-2-yl)methylidene)amino)-3-methylbutanoate
• 2-[[1-[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[2-[[2-[2-[(2-acetamido-2-methylpropanoyl)amino]propanoylamino]-2-methylpropanoyl]amino]propanoylamino]-2-methylpropanoyl]amino]-2-methylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]-3-methylbutanoyl]amino]-2-methylpropanoyl]amino]acetyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoic acid
• 2-{[hydroxy(1-{2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxy-2-{[1-hydroxy-2-({1-hydroxy-2-[(1-hydroxyethylidene)amino]-2-methylpropylidene}amino)propylidene]amino}-2-methylpropylidene)amino]propylidene}amino)-2-methylpropylidene]amino}-2-methylpropylidene)amino]-4-(C-hydroxycarbonimidoyl)butylidene}amino)-2-methylpropylidene]amino}-3-methylbutylidene)amino]-2-methylpropylidene}amino)ethylidene]amino}-4-methylpentylidene)amino]-2-methylpropanoyl}pyrrolidin-2-yl)methylidene]amino}-3-methylbutanoate
• CHEBI:208306

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5550	55.50%
Caco-2	-	0.8573	85.73%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.6003	60.03%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8623	86.23%
OATP1B3 inhibitior	+	0.9414	94.14%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9358	93.58%
P-glycoprotein inhibitior	+	0.7429	74.29%
P-glycoprotein substrate	+	0.8459	84.59%
CYP3A4 substrate	+	0.7168	71.68%
CYP2C9 substrate	+	0.6058	60.58%
CYP2D6 substrate	-	0.8683	86.83%
CYP3A4 inhibition	-	0.8574	85.74%
CYP2C9 inhibition	-	0.9062	90.62%
CYP2C19 inhibition	-	0.7535	75.35%
CYP2D6 inhibition	-	0.9292	92.92%
CYP1A2 inhibition	-	0.9174	91.74%
CYP2C8 inhibition	+	0.5408	54.08%
CYP inhibitory promiscuity	-	0.9786	97.86%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6100	61.00%
Eye corrosion	-	0.9843	98.43%
Eye irritation	-	0.8961	89.61%
Skin irritation	-	0.7893	78.93%
Skin corrosion	-	0.9071	90.71%
Ames mutagenesis	-	0.6978	69.78%
Human Ether-a-go-go-Related Gene inhibition	+	0.6922	69.22%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	+	0.6823	68.23%
skin sensitisation	-	0.8918	89.18%
Respiratory toxicity	+	0.7222	72.22%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.6500	65.00%
Nephrotoxicity	-	0.8035	80.35%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	+	0.5556	55.56%
Androgen receptor binding	+	0.7259	72.59%
Thyroid receptor binding	+	0.6631	66.31%
Glucocorticoid receptor binding	+	0.7475	74.75%
Aromatase binding	+	0.7392	73.92%
PPAR gamma	+	0.7844	78.44%
Honey bee toxicity	-	0.7905	79.05%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5076	50.76%
Fish aquatic toxicity	-	0.4079	40.79%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL220	P22303	Acetylcholinesterase	99.83%	94.45%
CHEMBL2581	P07339	Cathepsin D	99.78%	98.95%
CHEMBL3837	P07711	Cathepsin L	98.52%	96.61%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.17%	95.17%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.01%	98.94%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	97.79%	98.24%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.62%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.52%	98.33%
CHEMBL1914	P06276	Butyrylcholinesterase	96.35%	95.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	95.42%	92.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.30%	96.47%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.96%	96.03%
CHEMBL340	P08684	Cytochrome P450 3A4	94.44%	91.19%
CHEMBL230	P35354	Cyclooxygenase-2	93.95%	89.63%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.55%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	93.10%	100.00%
CHEMBL236	P41143	Delta opioid receptor	92.83%	99.35%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	92.66%	83.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.61%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.23%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	92.19%	98.10%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.06%	99.77%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	91.86%	87.16%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.81%	97.09%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.76%	97.50%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.70%	94.66%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	91.56%	81.29%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.07%	93.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	91.03%	96.28%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.71%	97.14%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	90.61%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	90.40%	96.38%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.30%	94.00%
CHEMBL1873	P00750	Tissue-type plasminogen activator	90.28%	93.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.53%	83.10%
CHEMBL274	P51681	C-C chemokine receptor type 5	89.29%	98.77%
CHEMBL221	P23219	Cyclooxygenase-1	89.20%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.11%	96.00%
CHEMBL4801	P29466	Caspase-1	88.93%	96.85%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.88%	96.67%
CHEMBL3176	O43603	Galanin receptor 2	88.72%	98.89%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.18%	95.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.88%	89.50%
CHEMBL259	P32245	Melanocortin receptor 4	87.38%	95.38%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.94%	90.71%
CHEMBL283	P08254	Matrix metalloproteinase 3	86.69%	97.29%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.41%	99.17%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	86.08%	90.24%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	85.92%	93.04%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	85.55%	97.43%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.87%	97.21%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	84.57%	97.23%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.47%	97.25%
CHEMBL5028	O14672	ADAM10	84.42%	97.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	84.05%	97.50%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.82%	94.33%
CHEMBL249	P25103	Neurokinin 1 receptor	83.53%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.14%	100.00%
CHEMBL3018	Q9Y5Y6	Matriptase	82.52%	98.33%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	82.41%	92.80%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	82.41%	82.05%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	82.31%	88.42%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	82.02%	82.69%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.93%	95.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	81.90%	96.31%
CHEMBL3234	P08631	Tyrosine-protein kinase HCK	81.80%	88.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.72%	95.36%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.14%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.04%	95.89%
CHEMBL4123	P30989	Neurotensin receptor 1	80.80%	96.67%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.40%	97.64%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	80.36%	96.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588147
• LOTUS: LTS0266550
• wikiData: Q104201267