Trichorovin-IIa

Details

• Internal ID: 360f04c9-52d6-401a-98ff-25a7dd62af36
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-4-methylpentan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]butanediamide
• InChI: InChI=1S/C56H98N12O13/c1-29(2)24-35(28-69)58-47(75)39-20-18-22-67(39)52(80)55(14,15)65-46(74)37(26-31(5)6)59-44(72)36(25-30(3)4)60-48(76)40-21-19-23-68(40)53(81)56(16,17)66-50(78)43(33(9)10)63-49(77)42(32(7)8)62-45(73)38(27-41(57)71)61-51(79)54(12,13)64-34(11)70/h29-33,35-40,42-43,69H,18-28H2,1-17H3,(H2,57,71)(H,58,75)(H,59,72)(H,60,76)(H,61,79)(H,62,73)(H,63,77)(H,64,70)(H,65,74)(H,66,78)
• InChI Key: RCQPHKUTRFZJGX-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₈N₁₂O₁₃
• Molecular Weight: 1147.40 g/mol
• Exact Mass: 1146.73763123 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 2.30
• Atomic LogP (AlogP): -0.10
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 30

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5464	54.64%
Caco-2	-	0.8594	85.94%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.6388	63.88%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8810	88.10%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.8982	89.82%
P-glycoprotein inhibitior	+	0.7432	74.32%
P-glycoprotein substrate	+	0.8651	86.51%
CYP3A4 substrate	+	0.7061	70.61%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7506	75.06%
CYP2C9 inhibition	-	0.8804	88.04%
CYP2C19 inhibition	-	0.7904	79.04%
CYP2D6 inhibition	-	0.8871	88.71%
CYP1A2 inhibition	-	0.8949	89.49%
CYP2C8 inhibition	-	0.5917	59.17%
CYP inhibitory promiscuity	-	0.9694	96.94%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6209	62.09%
Eye corrosion	-	0.9799	97.99%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.8992	89.92%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3855	38.55%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.6032	60.32%
skin sensitisation	-	0.8552	85.52%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5943	59.43%
Acute Oral Toxicity (c)	III	0.6329	63.29%
Estrogen receptor binding	+	0.7201	72.01%
Androgen receptor binding	+	0.7483	74.83%
Thyroid receptor binding	+	0.5837	58.37%
Glucocorticoid receptor binding	+	0.6731	67.31%
Aromatase binding	+	0.7201	72.01%
PPAR gamma	+	0.7794	77.94%
Honey bee toxicity	-	0.8440	84.40%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	-	0.7462	74.62%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.47%	96.61%
CHEMBL3468	P55210	Caspase-7	99.09%	95.68%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.76%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.29%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.23%	98.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.15%	96.09%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.69%	92.38%
CHEMBL4123	P30989	Neurotensin receptor 1	97.49%	96.67%
CHEMBL4801	P29466	Caspase-1	97.07%	96.85%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.54%	93.56%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.53%	97.43%
CHEMBL237	P41145	Kappa opioid receptor	96.21%	98.10%
CHEMBL3437	Q16853	Amine oxidase, copper containing	95.63%	94.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.51%	94.66%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.76%	96.31%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.39%	96.03%
CHEMBL2514	O95665	Neurotensin receptor 2	94.31%	100.00%
CHEMBL3176	O43603	Galanin receptor 2	94.09%	98.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	93.65%	97.50%
CHEMBL259	P32245	Melanocortin receptor 4	93.56%	95.38%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.20%	99.77%
CHEMBL340	P08684	Cytochrome P450 3A4	92.91%	91.19%
CHEMBL321	P14780	Matrix metalloproteinase 9	92.87%	92.12%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.65%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.59%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.30%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.30%	96.47%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.46%	97.64%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	91.41%	96.67%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.32%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.73%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	90.37%	97.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	89.16%	90.08%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.67%	98.24%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	88.62%	92.80%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.25%	94.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.57%	83.10%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.30%	93.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.29%	97.47%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.12%	83.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.05%	95.89%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.88%	88.42%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	85.81%	95.52%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.56%	98.05%
CHEMBL220	P22303	Acetylcholinesterase	85.34%	94.45%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	85.19%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.17%	96.21%
CHEMBL1801	P00747	Plasminogen	84.51%	92.44%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	84.38%	99.17%
CHEMBL5028	O14672	ADAM10	84.14%	97.50%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.93%	90.71%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.93%	96.28%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	83.92%	90.93%
CHEMBL2413	P32246	C-C chemokine receptor type 1	83.72%	89.50%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.70%	93.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.69%	96.90%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.40%	95.71%
CHEMBL4015	P41597	C-C chemokine receptor type 2	83.25%	98.57%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	83.25%	95.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.16%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.91%	95.50%
CHEMBL3776	Q14790	Caspase-8	82.67%	97.06%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	82.62%	93.10%
CHEMBL2664	P23526	Adenosylhomocysteinase	82.54%	86.67%
CHEMBL4208	P20618	Proteasome component C5	82.41%	90.00%
CHEMBL274	P51681	C-C chemokine receptor type 5	82.19%	98.77%
CHEMBL236	P41143	Delta opioid receptor	81.98%	99.35%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	81.97%	92.50%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	81.96%	94.36%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	81.84%	97.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.73%	99.17%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.50%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.37%	100.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.33%	95.89%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	81.19%	98.46%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	81.01%	95.27%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.87%	87.16%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588063
• LOTUS: LTS0199517
• wikiData: Q104196471