Cervinin 59-acetate

Details

• Internal ID: 2bb7598d-3361-4f07-ac9b-d3f5766b40d4
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: [2-[[2-[[1-[2-[2-[[1-[2-[[2-[[2-[[1-[2-[(2-acetamido-4-methylpentanoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl] acetate
• InChI: InChI=1S/C61H104N12O14/c1-33(2)29-40(32-87-39(11)75)64-53(82)46(36(7)8)66-51(80)44-24-21-27-72(44)55(84)59(14,15)67-47(76)37(9)62-50(79)43-23-20-26-71(43)56(85)60(16,17)69-49(78)42(31-35(5)6)65-54(83)58(12,13)70-52(81)45-25-22-28-73(45)57(86)61(18,19)68-48(77)41(30-34(3)4)63-38(10)74/h33-37,40-46H,20-32H2,1-19H3,(H,62,79)(H,63,74)(H,64,82)(H,65,83)(H,66,80)(H,67,76)(H,68,77)(H,69,78)(H,70,81)
• InChI Key: FNNLNLFVCDKLRI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₁H₁₀₄N₁₂O₁₄
• Molecular Weight: 1229.50 g/mol
• Exact Mass: 1228.77949604 g/mol
• Topological Polar Surface Area (TPSA): 349.00 Ų
• XlogP: 3.70
• Atomic LogP (AlogP): 1.36
• H-Bond Acceptor: 14
• H-Bond Donor: 9
• Rotatable Bonds: 29

Synonyms

• CHEBI:206598
• [2-[[2-[[1-[2-[2-[[1-[2-[[2-[[2-[[1-[2-[(2-acetamido-4-methylpentanoyl)amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]propanoylamino]-2-methylpropanoyl]pyrrolidine-2-carbonyl]amino]-3-methylbutanoyl]amino]-4-methylpentyl] acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6264	62.64%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.5750	57.50%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Lysosomes	0.5998	59.98%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8709	87.09%
OATP1B3 inhibitior	+	0.9376	93.76%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9776	97.76%
P-glycoprotein inhibitior	+	0.7437	74.37%
P-glycoprotein substrate	+	0.8410	84.10%
CYP3A4 substrate	+	0.7187	71.87%
CYP2C9 substrate	-	0.6200	62.00%
CYP2D6 substrate	-	0.8567	85.67%
CYP3A4 inhibition	+	0.5821	58.21%
CYP2C9 inhibition	-	0.8230	82.30%
CYP2C19 inhibition	-	0.5173	51.73%
CYP2D6 inhibition	-	0.8615	86.15%
CYP1A2 inhibition	-	0.7836	78.36%
CYP2C8 inhibition	-	0.5652	56.52%
CYP inhibitory promiscuity	-	0.8109	81.09%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6167	61.67%
Eye corrosion	-	0.9827	98.27%
Eye irritation	-	0.8966	89.66%
Skin irritation	-	0.7820	78.20%
Skin corrosion	-	0.9115	91.15%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7195	71.95%
Micronuclear	+	0.5500	55.00%
Hepatotoxicity	+	0.6894	68.94%
skin sensitisation	-	0.8711	87.11%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7444	74.44%
Mitochondrial toxicity	+	0.7250	72.50%
Nephrotoxicity	+	0.6722	67.22%
Acute Oral Toxicity (c)	III	0.6708	67.08%
Estrogen receptor binding	+	0.6571	65.71%
Androgen receptor binding	+	0.7548	75.48%
Thyroid receptor binding	+	0.6278	62.78%
Glucocorticoid receptor binding	+	0.7191	71.91%
Aromatase binding	+	0.7215	72.15%
PPAR gamma	+	0.7680	76.80%
Honey bee toxicity	-	0.8203	82.03%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	+	0.8999	89.99%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.65%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.10%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.33%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.07%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	97.00%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.85%	93.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.50%	96.31%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.10%	85.14%
CHEMBL321	P14780	Matrix metalloproteinase 9	94.87%	92.12%
CHEMBL221	P23219	Cyclooxygenase-1	94.81%	90.17%
CHEMBL340	P08684	Cytochrome P450 3A4	94.15%	91.19%
CHEMBL4588	P22894	Matrix metalloproteinase 8	94.06%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	93.28%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.88%	97.21%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.75%	96.47%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	92.65%	90.93%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	92.18%	99.77%
CHEMBL3437	Q16853	Amine oxidase, copper containing	91.52%	94.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.06%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	90.74%	97.47%
CHEMBL3468	P55210	Caspase-7	90.54%	95.68%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	90.48%	95.71%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	90.39%	92.80%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	90.19%	92.38%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	89.78%	94.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.62%	95.17%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.94%	100.00%
CHEMBL4072	P07858	Cathepsin B	88.81%	93.67%
CHEMBL2514	O95665	Neurotensin receptor 2	88.10%	100.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.07%	97.50%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.01%	95.52%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	87.87%	97.50%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.76%	97.64%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.61%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.53%	96.95%
CHEMBL259	P32245	Melanocortin receptor 4	87.38%	95.38%
CHEMBL237	P41145	Kappa opioid receptor	87.33%	98.10%
CHEMBL268	P43235	Cathepsin K	86.37%	96.85%
CHEMBL2413	P32246	C-C chemokine receptor type 1	86.19%	89.50%
CHEMBL230	P35354	Cyclooxygenase-2	86.14%	89.63%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.08%	93.04%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	86.06%	91.65%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.89%	96.90%
CHEMBL4801	P29466	Caspase-1	85.88%	96.85%
CHEMBL3691	Q13822	Autotaxin	85.51%	96.39%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	85.46%	98.94%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	85.25%	98.24%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.98%	95.89%
CHEMBL283	P08254	Matrix metalloproteinase 3	84.90%	97.29%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.72%	95.89%
CHEMBL5028	O14672	ADAM10	84.66%	97.50%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	84.51%	83.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.49%	97.09%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	84.11%	97.86%
CHEMBL4073	P09237	Matrix metalloproteinase 7	83.99%	97.56%
CHEMBL1873	P00750	Tissue-type plasminogen activator	83.96%	93.33%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.34%	96.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.07%	91.11%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	83.05%	94.36%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.76%	90.08%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	82.76%	87.16%
CHEMBL1801	P00747	Plasminogen	82.71%	92.44%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.39%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	82.30%	99.17%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	82.21%	81.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	81.33%	93.10%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.04%	95.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	80.92%	96.77%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.80%	100.00%
CHEMBL2083	P15090	Fatty acid binding protein adipocyte	80.75%	95.71%
CHEMBL2474	P53582	Methionine aminopeptidase 1	80.38%	97.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	80.21%	90.24%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10260799
• LOTUS: LTS0000004
• wikiData: Q104166566