Majusculamide D

Details

• Internal ID: be1a254c-39df-4cda-866d-1424add7fea8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Dipeptides
• IUPAC Name: [(2R,3S)-4-[[(2S)-2-[2,4-dimethyloctanoyl(methyl)amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-[[1-[4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylamino]-4-oxobutan-2-yl] acetate
• InChI: InChI=1S/C43H65N5O10/c1-12-13-14-26(4)21-27(5)41(54)45(9)34(22-31-16-18-33(57-11)19-17-31)39(52)44-40(53)38(29(7)58-30(8)49)46(10)37(25(2)3)43(56)47-24-32(50)23-35(47)42(55)48-28(6)15-20-36(48)51/h15-20,25-29,32,34-35,37-38,50H,12-14,21-24H2,1-11H3,(H,44,52,53)/t26?,27?,28?,29-,32?,34+,35?,37?,38+/m1/s1
• InChI Key: FVYMRVAKZSUKNW-WZYGQCRBSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₅N₅O₁₀
• Molecular Weight: 812.00 g/mol
• Exact Mass: 811.47314329 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 3.11
• H-Bond Acceptor: 11
• H-Bond Donor: 2
• Rotatable Bonds: 19

Synonyms

• DTXSID20923045
• RefChem:155326
• DTXCID701351910
• ((2R,3S)-4-(((2S)-2-(2,4-dimethyloctanoyl(methyl)amino)-3-(4-methoxyphenyl)propanoyl)amino)-3-((1-(4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-methylamino)-4-oxobutan-2-yl) acetate
• (3-((2-(2,4-dimethyloctanoyl(methyl)amino)-3-(4-methoxyphenyl)propanoyl)amino)-4-((1-(4-hydroxy-2-(2-methyl-5-oxo-2H-pyrrole-1-carbonyl)pyrrolidin-1-yl)-3-methyl-1-oxobutan-2-yl)-methylamino)-4-oxobutan-2-yl) acetate
• Majusculamide D
• SCHEMBL29884591
• (2R,3S)-4-{[N-(2,4-Dimethyloctanoyl)-N,O-dimethyl-L-tyrosyl]amino}-3-[{1-[4-hydroxy-2-(2-methyl-5-oxo-2,5-dihydro-1H-pyrrole-1-carbonyl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl}(methyl)amino]-4-oxobutan-2-yl acetate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9532	95.32%
Caco-2	-	0.8455	84.55%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.7521	75.21%
OATP2B1 inhibitior	-	0.5718	57.18%
OATP1B1 inhibitior	+	0.8322	83.22%
OATP1B3 inhibitior	+	0.8820	88.20%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.8943	89.43%
P-glycoprotein inhibitior	+	0.7700	77.00%
P-glycoprotein substrate	+	0.8673	86.73%
CYP3A4 substrate	+	0.7418	74.18%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8141	81.41%
CYP3A4 inhibition	+	0.5708	57.08%
CYP2C9 inhibition	-	0.8848	88.48%
CYP2C19 inhibition	-	0.8398	83.98%
CYP2D6 inhibition	-	0.8940	89.40%
CYP1A2 inhibition	-	0.9201	92.01%
CYP2C8 inhibition	+	0.6925	69.25%
CYP inhibitory promiscuity	-	0.9130	91.30%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6267	62.67%
Eye corrosion	-	0.9917	99.17%
Eye irritation	-	0.9123	91.23%
Skin irritation	-	0.7973	79.73%
Skin corrosion	-	0.9320	93.20%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3701	37.01%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5164	51.64%
skin sensitisation	-	0.8944	89.44%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7580	75.80%
Acute Oral Toxicity (c)	III	0.6920	69.20%
Estrogen receptor binding	+	0.8387	83.87%
Androgen receptor binding	+	0.7637	76.37%
Thyroid receptor binding	+	0.5831	58.31%
Glucocorticoid receptor binding	+	0.7700	77.00%
Aromatase binding	+	0.5977	59.77%
PPAR gamma	+	0.7944	79.44%
Honey bee toxicity	-	0.7088	70.88%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.6000	60.00%
Fish aquatic toxicity	+	0.9571	95.71%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.77%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.04%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.09%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	95.88%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.93%	91.11%
CHEMBL3837	P07711	Cathepsin L	94.13%	96.61%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	93.27%	97.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.72%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.64%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	92.58%	90.71%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.70%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	91.39%	96.95%
CHEMBL4208	P20618	Proteasome component C5	91.09%	90.00%
CHEMBL3492	P49721	Proteasome Macropain subunit	90.92%	90.24%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	90.86%	100.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.11%	94.66%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.57%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.72%	96.77%
CHEMBL340	P08684	Cytochrome P450 3A4	87.96%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.21%	93.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.09%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.68%	93.56%
CHEMBL2514	O95665	Neurotensin receptor 2	86.40%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.79%	97.14%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	85.62%	96.25%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.08%	92.29%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	83.46%	98.33%
CHEMBL2535	P11166	Glucose transporter	82.40%	98.75%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.95%	94.33%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.85%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.76%	94.45%
CHEMBL3891	P07384	Calpain 1	80.27%	93.04%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 5492022
• LOTUS: LTS0128827
• wikiData: Q82896924