Harzianin PCu 4

Details

• Internal ID: b7d62fa0-54b8-40c1-b254-b8a65853d174
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[2-[[3-hydroxy-1-[[1-[[1-[2-[[1-[[1-[[1-[2-[(1-hydroxy-3-methylbutan-2-yl)carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N2CCCC2C(=O)NC(CO)C(C)C)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• SMILES (Isomeric): CCC(C)C(C(=O)NC(C)(C)C(=O)N1CCCC1C(=O)NC(C)(C)C(=O)NC(CC(C)C)C(=O)NC(C)(C)C(=O)N2CCCC2C(=O)NC(CO)C(C)C)NC(=O)C(CO)NC(=O)C3CCCN3C(=O)C(C)(C)NC(=O)C(CC(C)C)NC(=O)C(CCC(=O)N)NC(=O)C(C)(C)NC(=O)C
• InChI: InChI=1S/C68H117N15O17/c1-20-39(8)50(75-52(89)45(35-85)72-56(93)47-25-22-30-82(47)61(98)66(14,15)77-53(90)42(32-36(2)3)70-51(88)41(27-28-49(69)87)73-59(96)64(10,11)76-40(9)86)58(95)80-68(18,19)63(100)83-31-23-26-48(83)57(94)79-65(12,13)60(97)74-43(33-37(4)5)54(91)78-67(16,17)62(99)81-29-21-24-46(81)55(92)71-44(34-84)38(6)7/h36-39,41-48,50,84-85H,20-35H2,1-19H3,(H2,69,87)(H,70,88)(H,71,92)(H,72,93)(H,73,96)(H,74,97)(H,75,89)(H,76,86)(H,77,90)(H,78,91)(H,79,94)(H,80,95)
• InChI Key: JZKMGYBXOYOMDP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₁₁₇N₁₅O₁₇
• Molecular Weight: 1416.70 g/mol
• Exact Mass: 1415.87518732 g/mol
• Topological Polar Surface Area (TPSA): 465.00 Ų
• XlogP: 0.60
• Atomic LogP (AlogP): -1.59
• H-Bond Acceptor: 17
• H-Bond Donor: 14
• Rotatable Bonds: 36

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6678	66.78%
Caco-2	-	0.8597	85.97%
Blood Brain Barrier	-	0.6250	62.50%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.7235	72.35%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8648	86.48%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9579	95.79%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8360	83.60%
CYP3A4 substrate	+	0.7153	71.53%
CYP2C9 substrate	-	0.7929	79.29%
CYP2D6 substrate	-	0.8494	84.94%
CYP3A4 inhibition	-	0.7571	75.71%
CYP2C9 inhibition	-	0.8835	88.35%
CYP2C19 inhibition	-	0.8319	83.19%
CYP2D6 inhibition	-	0.8943	89.43%
CYP1A2 inhibition	-	0.8903	89.03%
CYP2C8 inhibition	+	0.5385	53.85%
CYP inhibitory promiscuity	-	0.9763	97.63%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.6068	60.68%
Eye corrosion	-	0.9814	98.14%
Eye irritation	-	0.8957	89.57%
Skin irritation	-	0.7677	76.77%
Skin corrosion	-	0.8924	89.24%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6720	67.20%
Micronuclear	+	0.6800	68.00%
Hepatotoxicity	+	0.5407	54.07%
skin sensitisation	-	0.8574	85.74%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.8222	82.22%
Mitochondrial toxicity	+	0.8000	80.00%
Nephrotoxicity	-	0.6280	62.80%
Acute Oral Toxicity (c)	III	0.6704	67.04%
Estrogen receptor binding	+	0.5457	54.57%
Androgen receptor binding	+	0.7462	74.62%
Thyroid receptor binding	+	0.6793	67.93%
Glucocorticoid receptor binding	+	0.7851	78.51%
Aromatase binding	+	0.7831	78.31%
PPAR gamma	+	0.7896	78.96%
Honey bee toxicity	-	0.8056	80.56%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6300	63.00%
Fish aquatic toxicity	-	0.5775	57.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.87%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	99.01%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.47%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.38%	97.25%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.23%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.17%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.75%	94.45%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	97.60%	97.43%
CHEMBL4123	P30989	Neurotensin receptor 1	97.15%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	97.10%	95.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.95%	94.66%
CHEMBL237	P41145	Kappa opioid receptor	96.91%	98.10%
CHEMBL4801	P29466	Caspase-1	96.81%	96.85%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	96.79%	98.24%
CHEMBL2514	O95665	Neurotensin receptor 2	96.78%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	96.57%	92.38%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	95.67%	96.03%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	95.36%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.25%	96.47%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.69%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	94.68%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	94.58%	100.00%
CHEMBL333	P08253	Matrix metalloproteinase-2	94.41%	96.31%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	94.23%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.08%	97.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.02%	97.64%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.97%	100.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	93.79%	83.14%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	93.70%	99.77%
CHEMBL3437	Q16853	Amine oxidase, copper containing	93.65%	94.00%
CHEMBL206	P03372	Estrogen receptor alpha	92.70%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	91.22%	98.05%
CHEMBL3176	O43603	Galanin receptor 2	91.02%	98.89%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	90.30%	82.69%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	90.26%	87.16%
CHEMBL283	P08254	Matrix metalloproteinase 3	89.93%	97.29%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.53%	83.10%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	88.98%	95.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.34%	90.71%
CHEMBL204	P00734	Thrombin	87.93%	96.01%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.81%	94.33%
CHEMBL1873	P00750	Tissue-type plasminogen activator	87.70%	93.33%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.32%	100.00%
CHEMBL321	P14780	Matrix metalloproteinase 9	87.00%	92.12%
CHEMBL3468	P55210	Caspase-7	86.99%	95.68%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	86.79%	88.42%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	86.69%	97.23%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.30%	96.95%
CHEMBL3691	Q13822	Autotaxin	86.18%	96.39%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	86.14%	93.04%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.08%	92.86%
CHEMBL4246	P42680	Tyrosine-protein kinase TEC	85.76%	82.05%
CHEMBL236	P41143	Delta opioid receptor	85.55%	99.35%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	85.36%	97.47%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.34%	96.28%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.27%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.99%	93.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	84.23%	91.81%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.19%	99.18%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.91%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.87%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.87%	96.90%
CHEMBL3018	Q9Y5Y6	Matriptase	83.86%	98.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	83.41%	93.03%
CHEMBL274	P51681	C-C chemokine receptor type 5	83.39%	98.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.26%	95.50%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.78%	92.50%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.77%	97.50%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	82.76%	98.51%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.65%	95.27%
CHEMBL5028	O14672	ADAM10	82.55%	97.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	82.32%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.30%	95.89%
CHEMBL1841	P06241	Tyrosine-protein kinase FYN	81.96%	81.29%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.60%	95.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.29%	96.00%
CHEMBL221	P23219	Cyclooxygenase-1	80.75%	90.17%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.61%	92.80%
CHEMBL2334	P42574	Caspase-3	80.34%	98.25%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.24%	97.29%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.04%	86.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585846
• LOTUS: LTS0109172
• wikiData: Q77493141