Trichorovin-XIV

Details

• Internal ID: c905333b-cd9f-407e-bad0-49c2896c465a
• 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]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
• InChI: InChI=1S/C59H104N12O13/c1-32(2)26-38(31-72)61-52(80)44-20-18-24-70(44)55(83)58(14,15)68-51(79)43(30-36(9)10)64-49(77)41(28-34(5)6)65-53(81)45-21-19-25-71(45)56(84)59(16,17)69-50(78)42(29-35(7)8)63-48(76)40(27-33(3)4)62-47(75)39(22-23-46(60)74)66-54(82)57(12,13)67-37(11)73/h32-36,38-45,72H,18-31H2,1-17H3,(H2,60,74)(H,61,80)(H,62,75)(H,63,76)(H,64,77)(H,65,81)(H,66,82)(H,67,73)(H,68,79)(H,69,78)
• InChI Key: AZVYXIJWLJXPIE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₁₀₄N₁₂O₁₃
• Molecular Weight: 1189.50 g/mol
• Exact Mass: 1188.78458142 g/mol
• Topological Polar Surface Area (TPSA): 366.00 Ų
• XlogP: 3.40
• Atomic LogP (AlogP): 1.07
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 33

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6144	61.44%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5857	58.57%
Subcellular localzation	Lysosomes	0.6374	63.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8998	89.98%
OATP1B3 inhibitior	+	0.9412	94.12%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9723	97.23%
P-glycoprotein inhibitior	+	0.7431	74.31%
P-glycoprotein substrate	+	0.8676	86.76%
CYP3A4 substrate	+	0.6955	69.55%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.6116	61.16%
CYP2C9 inhibition	-	0.9034	90.34%
CYP2C19 inhibition	-	0.7625	76.25%
CYP2D6 inhibition	-	0.8963	89.63%
CYP1A2 inhibition	-	0.9125	91.25%
CYP2C8 inhibition	-	0.7404	74.04%
CYP inhibitory promiscuity	-	0.9797	97.97%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7600	76.00%
Carcinogenicity (trinary)	Non-required	0.5978	59.78%
Eye corrosion	-	0.9793	97.93%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7802	78.02%
Skin corrosion	-	0.8767	87.67%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3838	38.38%
Micronuclear	+	0.5800	58.00%
Hepatotoxicity	-	0.5343	53.43%
skin sensitisation	-	0.8785	87.85%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	-	0.5828	58.28%
Acute Oral Toxicity (c)	III	0.6610	66.10%
Estrogen receptor binding	+	0.6673	66.73%
Androgen receptor binding	+	0.7425	74.25%
Thyroid receptor binding	+	0.6151	61.51%
Glucocorticoid receptor binding	+	0.7130	71.30%
Aromatase binding	+	0.7222	72.22%
PPAR gamma	+	0.7737	77.37%
Honey bee toxicity	-	0.8450	84.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.6749	67.49%
Fish aquatic toxicity	-	0.7505	75.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.55%	96.61%
CHEMBL2581	P07339	Cathepsin D	98.92%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.35%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.31%	98.33%
CHEMBL220	P22303	Acetylcholinesterase	97.52%	94.45%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.44%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.03%	93.56%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.57%	92.38%
CHEMBL237	P41145	Kappa opioid receptor	96.29%	98.10%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	96.21%	97.43%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	96.19%	96.03%
CHEMBL259	P32245	Melanocortin receptor 4	96.05%	95.38%
CHEMBL4123	P30989	Neurotensin receptor 1	95.47%	96.67%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	95.29%	96.67%
CHEMBL340	P08684	Cytochrome P450 3A4	94.87%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.21%	100.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.48%	82.69%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.27%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.97%	97.64%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.87%	99.77%
CHEMBL2514	O95665	Neurotensin receptor 2	92.85%	100.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	92.79%	94.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.73%	96.47%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	92.47%	98.24%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.44%	98.05%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	91.16%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	91.13%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.03%	96.28%
CHEMBL3176	O43603	Galanin receptor 2	89.73%	98.89%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.59%	96.31%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.55%	94.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.45%	94.66%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	88.40%	96.95%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.16%	83.10%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.02%	95.89%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	87.70%	97.47%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.26%	93.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.14%	83.14%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.01%	92.12%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.66%	90.08%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	86.49%	91.81%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.10%	96.21%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.91%	92.50%
CHEMBL3018	Q9Y5Y6	Matriptase	85.67%	98.33%
CHEMBL274	P51681	C-C chemokine receptor type 5	85.63%	98.77%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.59%	90.71%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.84%	93.10%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.66%	96.90%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.36%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.29%	99.17%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.13%	98.75%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.93%	95.71%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.92%	97.23%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.73%	100.00%
CHEMBL4801	P29466	Caspase-1	83.60%	96.85%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.36%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.01%	95.89%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.88%	95.36%
CHEMBL5028	O14672	ADAM10	82.41%	97.50%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	82.35%	99.17%
CHEMBL236	P41143	Delta opioid receptor	81.97%	99.35%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.88%	92.80%
CHEMBL206	P03372	Estrogen receptor alpha	81.33%	97.64%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.14%	97.50%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	80.59%	87.16%
CHEMBL2413	P32246	C-C chemokine receptor type 1	80.58%	89.50%
CHEMBL4015	P41597	C-C chemokine receptor type 2	80.22%	98.57%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139587012
• LOTUS: LTS0022731
• wikiData: Q77519443