Bicornutin A1

Details

• Internal ID: 6f969d35-df52-4f2d-b54e-972da043c22a
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
• InChI: InChI=1S/C34H71N19O5/c1-20(2)19-25(53-26(54)21(36)9-5-15-46-31(37)38)30(58)52-24(12-8-18-49-34(43)44)29(57)51-23(11-7-17-48-33(41)42)28(56)50-22(10-6-16-47-32(39)40)27(55)45-14-4-3-13-35/h20-25H,3-19,35-36H2,1-2H3,(H,45,55)(H,50,56)(H,51,57)(H,52,58)(H,53,54)(H4,37,38,46)(H4,39,40,47)(H4,41,42,48)(H4,43,44,49)/t21-,22+,23-,24-,25+/m0/s1
• InChI Key: YHRZRWLQHQGLJN-VMAPGKTHSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₇₁N₁₉O₅
• Molecular Weight: 826.10 g/mol
• Exact Mass: 825.58855644 g/mol
• Topological Polar Surface Area (TPSA): 455.00 Ų
• XlogP: -5.70
• Atomic LogP (AlogP): -5.63
• H-Bond Acceptor: 11
• H-Bond Donor: 15
• Rotatable Bonds: 31

Synonyms

• (2R)-N-[(2S)-1-[[(2S)-1-[[(2R)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanamide
• (2R)-2-(((2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene)amino)-N-((1S)-1-(((1S)-1-(((1R)-1-((4-aminobutyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobutyl)-C-hydroxycarbonimidoyl)-4-carbamimidamidobutyl)-4-methylpentanimidate
• (2R)-2-{[(2S)-2-amino-5-carbamimidamido-1-hydroxypentylidene]amino}-N-[(1S)-1-{[(1S)-1-{[(1R)-1-[(4-aminobutyl)-C-hydroxycarbonimidoyl]-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-C-hydroxycarbonimidoyl}-4-carbamimidamidobutyl]-4-methylpentanimidate
• (2R)-N-((2S)-1-(((2S)-1-(((2R)-1-(4-aminobutylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)amino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl)-2-(((2S)-2-amino-5-(diaminomethylideneamino)pentanoyl)amino)-4-methylpentanamide
• RefChem:119656
• SCHEMBL30528145
• CHEBI:221898

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8408	84.08%
Caco-2	-	0.8596	85.96%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	+	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5679	56.79%
OATP2B1 inhibitior	-	0.5753	57.53%
OATP1B1 inhibitior	+	0.9373	93.73%
OATP1B3 inhibitior	+	0.9454	94.54%
MATE1 inhibitior	-	0.7400	74.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	-	0.4695	46.95%
P-glycoprotein inhibitior	+	0.7473	74.73%
P-glycoprotein substrate	+	0.8642	86.42%
CYP3A4 substrate	+	0.5709	57.09%
CYP2C9 substrate	-	0.6198	61.98%
CYP2D6 substrate	-	0.7866	78.66%
CYP3A4 inhibition	-	0.8615	86.15%
CYP2C9 inhibition	-	0.7923	79.23%
CYP2C19 inhibition	-	0.7354	73.54%
CYP2D6 inhibition	-	0.8935	89.35%
CYP1A2 inhibition	-	0.8992	89.92%
CYP2C8 inhibition	-	0.8841	88.41%
CYP inhibitory promiscuity	-	0.9844	98.44%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6758	67.58%
Eye corrosion	-	0.9723	97.23%
Eye irritation	-	0.8987	89.87%
Skin irritation	-	0.7417	74.17%
Skin corrosion	-	0.9123	91.23%
Ames mutagenesis	+	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4673	46.73%
Micronuclear	-	0.5200	52.00%
Hepatotoxicity	-	0.7148	71.48%
skin sensitisation	-	0.8589	85.89%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.5111	51.11%
Mitochondrial toxicity	-	0.5625	56.25%
Nephrotoxicity	+	0.6395	63.95%
Acute Oral Toxicity (c)	III	0.7192	71.92%
Estrogen receptor binding	+	0.7334	73.34%
Androgen receptor binding	+	0.5937	59.37%
Thyroid receptor binding	+	0.5909	59.09%
Glucocorticoid receptor binding	+	0.5493	54.93%
Aromatase binding	+	0.6680	66.80%
PPAR gamma	+	0.6814	68.14%
Honey bee toxicity	-	0.9148	91.48%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5400	54.00%
Fish aquatic toxicity	-	0.5000	50.00%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.57%	98.95%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.50%	96.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.13%	96.09%
CHEMBL3837	P07711	Cathepsin L	97.53%	96.61%
CHEMBL2094135	Q96BI3	Gamma-secretase	97.34%	98.05%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	96.51%	97.21%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.09%	93.56%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.63%	98.33%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.50%	98.94%
CHEMBL2514	O95665	Neurotensin receptor 2	95.37%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	94.93%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.88%	91.11%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.24%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	93.91%	100.00%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.62%	92.29%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	93.02%	96.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.52%	99.17%
CHEMBL3018	Q9Y5Y6	Matriptase	92.52%	98.33%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.23%	100.00%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.04%	93.10%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	90.06%	96.28%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.87%	96.47%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	89.70%	97.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.99%	90.71%
CHEMBL2885	P07451	Carbonic anhydrase III	88.29%	87.45%
CHEMBL1255126	O15151	Protein Mdm4	88.25%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.41%	96.00%
CHEMBL236	P41143	Delta opioid receptor	87.03%	99.35%
CHEMBL2973	O75116	Rho-associated protein kinase 2	84.87%	96.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.65%	94.45%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	83.99%	83.10%
CHEMBL1628481	P35414	Apelin receptor	83.82%	97.89%
CHEMBL1795117	Q8TEK3	Histone-lysine N-methyltransferase, H3 lysine-79 specific	83.80%	93.56%
CHEMBL1801	P00747	Plasminogen	83.26%	92.44%
CHEMBL221	P23219	Cyclooxygenase-1	83.16%	90.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.16%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	83.08%	95.71%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.06%	96.25%
CHEMBL3776	Q14790	Caspase-8	82.00%	97.06%
CHEMBL3308	P55212	Caspase-6	81.87%	97.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.72%	96.90%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.34%	95.89%
CHEMBL4040	P28482	MAP kinase ERK2	81.26%	83.82%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.15%	94.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.89%	98.57%
CHEMBL340	P08684	Cytochrome P450 3A4	80.64%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	80.61%	96.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 145720634
• LOTUS: LTS0202851
• wikiData: Q105348578