Malpinin C

Details

• Internal ID: 6647cc78-1e4e-4b67-a25c-2517aa662721
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R)-2-[[(E)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-acetamido-3-methylbutanoyl]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/C43H60N10O8/c1-7-30(37(55)53-35(42(60)61)22-28-23-47-31-17-12-11-16-29(28)31)49-40(58)34(21-27-14-9-8-10-15-27)52-39(57)33(20-24(2)3)51-38(56)32(18-13-19-46-43(44)45)50-41(59)36(25(4)5)48-26(6)54/h7-12,14-17,23-25,32-36,47H,13,18-22H2,1-6H3,(H,48,54)(H,49,58)(H,50,59)(H,51,56)(H,52,57)(H,53,55)(H,60,61)(H4,44,45,46)/b30-7+/t32-,33-,34+,35-,36-/m1/s1
• InChI Key: XCVHSSASPGZJER-FGMZNJCXSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₀N₁₀O₈
• Molecular Weight: 845.00 g/mol
• Exact Mass: 844.45955891 g/mol
• Topological Polar Surface Area (TPSA): 292.00 Ų
• XlogP: 1.80
• Atomic LogP (AlogP): 1.26
• H-Bond Acceptor: 8
• H-Bond Donor: 10
• Rotatable Bonds: 23

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9439	94.39%
Caco-2	-	0.8776	87.76%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.6364	63.64%
OATP2B1 inhibitior	-	0.5681	56.81%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.9357	93.57%
MATE1 inhibitior	-	0.6409	64.09%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9686	96.86%
P-glycoprotein inhibitior	+	0.7635	76.35%
P-glycoprotein substrate	+	0.8875	88.75%
CYP3A4 substrate	+	0.7147	71.47%
CYP2C9 substrate	-	0.8088	80.88%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.5722	57.22%
CYP2C9 inhibition	-	0.6932	69.32%
CYP2C19 inhibition	-	0.6650	66.50%
CYP2D6 inhibition	-	0.8840	88.40%
CYP1A2 inhibition	-	0.7571	75.71%
CYP2C8 inhibition	+	0.6110	61.10%
CYP inhibitory promiscuity	-	0.8629	86.29%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6069	60.69%
Eye corrosion	-	0.9860	98.60%
Eye irritation	-	0.9111	91.11%
Skin irritation	-	0.7847	78.47%
Skin corrosion	-	0.9269	92.69%
Ames mutagenesis	-	0.6700	67.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4002	40.02%
Micronuclear	+	0.6300	63.00%
Hepatotoxicity	-	0.6004	60.04%
skin sensitisation	-	0.8442	84.42%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.8875	88.75%
Nephrotoxicity	+	0.5759	57.59%
Acute Oral Toxicity (c)	III	0.5979	59.79%
Estrogen receptor binding	+	0.8058	80.58%
Androgen receptor binding	+	0.6835	68.35%
Thyroid receptor binding	+	0.6281	62.81%
Glucocorticoid receptor binding	+	0.5589	55.89%
Aromatase binding	+	0.5991	59.91%
PPAR gamma	+	0.7814	78.14%
Honey bee toxicity	-	0.7918	79.18%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	+	0.9356	93.56%

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	99.78%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.51%	91.11%
CHEMBL4072	P07858	Cathepsin B	97.31%	93.67%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.91%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	96.29%	90.20%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.11%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	95.80%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.74%	98.33%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.29%	83.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.16%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.59%	99.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.04%	91.81%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	93.25%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.03%	97.64%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.99%	93.56%
CHEMBL259	P32245	Melanocortin receptor 4	92.84%	95.38%
CHEMBL4644	P41968	Melanocortin receptor 3	92.05%	99.52%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.11%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	89.52%	100.00%
CHEMBL2535	P11166	Glucose transporter	89.44%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.42%	95.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	87.40%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	85.81%	100.00%
CHEMBL1808	P12821	Angiotensin-converting enzyme	85.63%	93.39%
CHEMBL5028	O14672	ADAM10	85.45%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	85.34%	96.28%
CHEMBL2885	P07451	Carbonic anhydrase III	85.29%	87.45%
CHEMBL4608	P33032	Melanocortin receptor 5	84.61%	97.00%
CHEMBL1293287	P14735	Insulin-degrading enzyme	84.00%	88.10%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.00%	100.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	83.34%	88.56%
CHEMBL2431	P31751	Serine/threonine-protein kinase AKT2	82.14%	98.33%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.82%	97.88%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	81.68%	92.80%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	81.13%	95.48%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.98%	96.47%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.85%	88.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683164
• LOTUS: LTS0015437
• wikiData: Q105325439