Harzianin HC-6

Details

• Internal ID: 2882578d-818c-46e0-a78e-39b1c474def0
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: 2-[(2-acetamido-2-methylpropanoyl)amino]-N-[1-[[1-[2-[[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]-2-methyl-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-methyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]butanediamide
• InChI: InChI=1S/C67H115N15O16/c1-35(2)30-41(34-83)70-55(91)46-25-22-28-81(46)61(97)66(17,18)77-53(89)43(32-37(5)6)72-59(95)64(13,14)78-56(92)47-26-23-29-82(47)62(98)67(19,20)79-57(93)49(38(7)8)74-50(86)39(9)69-54(90)45-24-21-27-80(45)60(96)65(15,16)76-52(88)42(31-36(3)4)71-51(87)44(33-48(68)85)73-58(94)63(11,12)75-40(10)84/h35-39,41-47,49,83H,21-34H2,1-20H3,(H2,68,85)(H,69,90)(H,70,91)(H,71,87)(H,72,95)(H,73,94)(H,74,86)(H,75,84)(H,76,88)(H,77,89)(H,78,92)(H,79,93)
• InChI Key: GPFKGNQFPJMSNY-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₆₇H₁₁₅N₁₅O₁₆
• Molecular Weight: 1386.70 g/mol
• Exact Mass: 1385.86462264 g/mol
• Topological Polar Surface Area (TPSA): 444.00 Ų
• XlogP: 1.30
• Atomic LogP (AlogP): -0.96
• H-Bond Acceptor: 16
• H-Bond Donor: 13
• Rotatable Bonds: 34

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	-	0.8592	85.92%
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	+	0.8693	86.93%
OATP1B3 inhibitior	+	0.9364	93.64%
MATE1 inhibitior	-	0.9412	94.12%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9328	93.28%
P-glycoprotein inhibitior	+	0.7424	74.24%
P-glycoprotein substrate	+	0.8698	86.98%
CYP3A4 substrate	+	0.7142	71.42%
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	+	0.4706	47.06%
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	-	0.8958	89.58%
Skin irritation	-	0.7737	77.37%
Skin corrosion	-	0.8992	89.92%
Ames mutagenesis	-	0.6100	61.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6782	67.82%
Micronuclear	+	0.6400	64.00%
Hepatotoxicity	+	0.5874	58.74%
skin sensitisation	-	0.8552	85.52%
Respiratory toxicity	+	0.7778	77.78%
Reproductive toxicity	+	0.8000	80.00%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.5526	55.26%
Acute Oral Toxicity (c)	III	0.6329	63.29%
Estrogen receptor binding	+	0.6026	60.26%
Androgen receptor binding	+	0.7565	75.65%
Thyroid receptor binding	+	0.6473	64.73%
Glucocorticoid receptor binding	+	0.7536	75.36%
Aromatase binding	+	0.7629	76.29%
PPAR gamma	+	0.7765	77.65%
Honey bee toxicity	-	0.8087	80.87%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
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	99.58%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.22%	96.61%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.69%	97.25%
CHEMBL3468	P55210	Caspase-7	98.57%	95.68%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.26%	96.09%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.08%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	98.03%	98.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	97.10%	93.56%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	97.05%	92.38%
CHEMBL4588	P22894	Matrix metalloproteinase 8	97.01%	94.66%
CHEMBL4123	P30989	Neurotensin receptor 1	96.12%	96.67%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.88%	96.31%
CHEMBL4801	P29466	Caspase-1	95.85%	96.85%
CHEMBL3437	Q16853	Amine oxidase, copper containing	95.22%	94.00%
CHEMBL237	P41145	Kappa opioid receptor	95.07%	98.10%
CHEMBL4625	Q07817	Apoptosis regulator Bcl-X	95.00%	99.77%
CHEMBL3176	O43603	Galanin receptor 2	95.00%	98.89%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.84%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	94.82%	96.03%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	94.14%	97.43%
CHEMBL236	P41143	Delta opioid receptor	93.96%	99.35%
CHEMBL259	P32245	Melanocortin receptor 4	93.75%	95.38%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	93.75%	96.47%
CHEMBL340	P08684	Cytochrome P450 3A4	93.65%	91.19%
CHEMBL321	P14780	Matrix metalloproteinase 9	93.64%	92.12%
CHEMBL2514	O95665	Neurotensin receptor 2	93.58%	100.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	93.44%	90.93%
CHEMBL4227	P25090	Lipoxin A4 receptor	92.98%	100.00%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	92.16%	96.67%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.13%	97.14%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.09%	97.21%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.70%	98.24%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.62%	96.95%
CHEMBL1873	P00750	Tissue-type plasminogen activator	91.47%	93.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.12%	94.45%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	90.45%	97.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.36%	97.09%
CHEMBL1801	P00747	Plasminogen	89.93%	92.44%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	89.70%	88.42%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.69%	97.47%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.24%	97.23%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	89.01%	92.80%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.99%	95.52%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	88.98%	97.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	87.91%	83.10%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	87.73%	94.33%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.66%	93.00%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	87.21%	83.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.31%	95.89%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	85.89%	87.16%
CHEMBL2094135	Q96BI3	Gamma-secretase	85.60%	98.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.53%	95.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.29%	90.08%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.20%	96.90%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	85.14%	95.17%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	84.85%	96.28%
CHEMBL2413	P32246	C-C chemokine receptor type 1	84.75%	89.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.07%	99.17%
CHEMBL249	P25103	Neurokinin 1 receptor	83.46%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.29%	90.71%
CHEMBL2140	P48775	Tryptophan 2,3-dioxygenase	83.07%	98.46%
CHEMBL5028	O14672	ADAM10	83.03%	97.50%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	82.93%	98.75%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.89%	95.89%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	82.59%	89.62%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.54%	95.50%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	82.28%	95.27%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	82.00%	92.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.66%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.54%	96.21%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.50%	97.50%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.17%	93.04%
CHEMBL274	P51681	C-C chemokine receptor type 5	81.12%	98.77%
CHEMBL3776	Q14790	Caspase-8	80.97%	97.06%
CHEMBL2664	P23526	Adenosylhomocysteinase	80.90%	86.67%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	80.85%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	80.55%	94.45%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.46%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85377298
• LOTUS: LTS0251830
• wikiData: Q77515875