Malpinin A

Details

• Internal ID: 387d9e62-29ba-4236-a465-755dacb86393
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-2-[[(E)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]but-2-enoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C44H62N10O8/c1-7-31(38(56)54-37(43(61)62)23-29-24-48-32-17-12-11-16-30(29)32)50-42(60)36(22-28-14-9-8-10-15-28)53-41(59)35(21-26(4)5)52-39(57)33(18-13-19-47-44(45)46)51-40(58)34(20-25(2)3)49-27(6)55/h7-12,14-17,24-26,33-37,48H,13,18-23H2,1-6H3,(H,49,55)(H,50,60)(H,51,58)(H,52,57)(H,53,59)(H,54,56)(H,61,62)(H4,45,46,47)/b31-7+/t33-,34-,35-,36+,37-/m1/s1
• InChI Key: FNLWZPVZZIMJBT-LEKCPQQTSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₂N₁₀O₈
• Molecular Weight: 859.00 g/mol
• Exact Mass: 858.47520897 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 3.50
• Atomic LogP (AlogP): 1.65
• H-Bond Acceptor: 8
• H-Bond Donor: 10
• Rotatable Bonds: 24

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9302	93.02%
Caco-2	-	0.8761	87.61%
Blood Brain Barrier	+	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6161	61.61%
OATP2B1 inhibitior	-	0.5710	57.10%
OATP1B1 inhibitior	+	0.8658	86.58%
OATP1B3 inhibitior	+	0.9351	93.51%
MATE1 inhibitior	-	0.6409	64.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9650	96.50%
P-glycoprotein inhibitior	+	0.7623	76.23%
P-glycoprotein substrate	+	0.8834	88.34%
CYP3A4 substrate	+	0.7052	70.52%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.5280	52.80%
CYP2C9 inhibition	-	0.6787	67.87%
CYP2C19 inhibition	-	0.6871	68.71%
CYP2D6 inhibition	-	0.8817	88.17%
CYP1A2 inhibition	-	0.7563	75.63%
CYP2C8 inhibition	+	0.5753	57.53%
CYP inhibitory promiscuity	-	0.8566	85.66%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5939	59.39%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.9098	90.98%
Skin irritation	-	0.7828	78.28%
Skin corrosion	-	0.9253	92.53%
Ames mutagenesis	-	0.6600	66.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3632	36.32%
Micronuclear	+	0.6200	62.00%
Hepatotoxicity	-	0.6055	60.55%
skin sensitisation	-	0.8419	84.19%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.4832	48.32%
Acute Oral Toxicity (c)	III	0.6075	60.75%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7006	70.06%
Thyroid receptor binding	+	0.6283	62.83%
Glucocorticoid receptor binding	-	0.4654	46.54%
Aromatase binding	+	0.6087	60.87%
PPAR gamma	+	0.7743	77.43%
Honey bee toxicity	-	0.8033	80.33%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	+	0.9437	94.37%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3837	P07711	Cathepsin L	99.97%	96.61%
CHEMBL2581	P07339	Cathepsin D	99.71%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.38%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	98.06%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.16%	96.09%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.87%	83.10%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.49%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.42%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.31%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	95.27%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.65%	98.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.55%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.40%	97.64%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	93.25%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	93.25%	95.38%
CHEMBL4644	P41968	Melanocortin receptor 3	92.76%	99.52%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.20%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.45%	96.00%
CHEMBL2535	P11166	Glucose transporter	89.39%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.42%	95.50%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.12%	100.00%
CHEMBL4040	P28482	MAP kinase ERK2	87.59%	83.82%
CHEMBL4072	P07858	Cathepsin B	87.07%	93.67%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.48%	96.28%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.32%	97.23%
CHEMBL2885	P07451	Carbonic anhydrase III	85.29%	87.45%
CHEMBL2514	O95665	Neurotensin receptor 2	84.52%	100.00%
CHEMBL5028	O14672	ADAM10	84.50%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL4608	P33032	Melanocortin receptor 5	83.42%	97.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.96%	94.08%
CHEMBL1951	P21397	Monoamine oxidase A	82.46%	91.49%
CHEMBL1808	P12821	Angiotensin-converting enzyme	81.06%	93.39%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.97%	88.42%
CHEMBL1293287	P14735	Insulin-degrading enzyme	80.89%	88.10%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.71%	89.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.29%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683162
• LOTUS: LTS0077113
• wikiData: Q104998362