Malevamide A

Details

• Internal ID: 629faccf-601f-436a-9464-22f9bbd35fa5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: methyl (2R)-1-[2-[methyl-[2-[[(2S,3S)-3-methyl-2-[[(2R)-3-methyl-2-[methyl-[2-[[2-[methyl-[(2S)-1-(2-methylhexanoyl)pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]butanoyl]amino]pentanoyl]amino]acetyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
• InChI: InChI=1S/C54H80N8O10/c1-11-13-22-37(6)51(68)61-29-20-27-40(61)52(69)59(8)42(31-38-23-16-14-17-24-38)48(65)55-34-45(64)60(9)47(35(3)4)50(67)57-46(36(5)12-2)49(66)56-33-44(63)58(7)43(32-39-25-18-15-19-26-39)53(70)62-30-21-28-41(62)54(71)72-10/h14-19,23-26,35-37,40-43,46-47H,11-13,20-22,27-34H2,1-10H3,(H,55,65)(H,56,66)(H,57,67)/t36-,37?,40-,41+,42?,43?,46-,47+/m0/s1
• InChI Key: SBBWNCCDZGYIDQ-ZDQPJKKJSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₀N₈O₁₀
• Molecular Weight: 1001.30 g/mol
• Exact Mass: 1000.59974078 g/mol
• Topological Polar Surface Area (TPSA): 215.00 Ų
• XlogP: 6.40
• Atomic LogP (AlogP): 3.35
• H-Bond Acceptor: 10
• H-Bond Donor: 3
• Rotatable Bonds: 25

Synonyms

• CHEMBL448307
• DTXSID601334121

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7942	79.42%
Caco-2	-	0.8631	86.31%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Mitochondria	0.5878	58.78%
OATP2B1 inhibitior	-	0.8566	85.66%
OATP1B1 inhibitior	+	0.8367	83.67%
OATP1B3 inhibitior	+	0.9261	92.61%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9749	97.49%
P-glycoprotein inhibitior	+	0.7498	74.98%
P-glycoprotein substrate	+	0.8302	83.02%
CYP3A4 substrate	+	0.7251	72.51%
CYP2C9 substrate	-	0.6075	60.75%
CYP2D6 substrate	-	0.8403	84.03%
CYP3A4 inhibition	+	0.7713	77.13%
CYP2C9 inhibition	-	0.5413	54.13%
CYP2C19 inhibition	+	0.6075	60.75%
CYP2D6 inhibition	-	0.8769	87.69%
CYP1A2 inhibition	-	0.9100	91.00%
CYP2C8 inhibition	+	0.5236	52.36%
CYP inhibitory promiscuity	-	0.6650	66.50%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.6492	64.92%
Eye corrosion	-	0.9914	99.14%
Eye irritation	-	0.9005	90.05%
Skin irritation	-	0.8233	82.33%
Skin corrosion	-	0.9401	94.01%
Ames mutagenesis	-	0.7470	74.70%
Human Ether-a-go-go-Related Gene inhibition	+	0.7086	70.86%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7245	72.45%
skin sensitisation	-	0.9174	91.74%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.8333	83.33%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	+	0.5521	55.21%
Acute Oral Toxicity (c)	III	0.6842	68.42%
Estrogen receptor binding	+	0.8100	81.00%
Androgen receptor binding	+	0.7606	76.06%
Thyroid receptor binding	+	0.6004	60.04%
Glucocorticoid receptor binding	+	0.7103	71.03%
Aromatase binding	+	0.6504	65.04%
PPAR gamma	+	0.8075	80.75%
Honey bee toxicity	-	0.7809	78.09%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.9853	98.53%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.53%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.86%	83.82%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.83%	98.33%
CHEMBL221	P23219	Cyclooxygenase-1	95.67%	90.17%
CHEMBL2514	O95665	Neurotensin receptor 2	94.01%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.32%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.18%	95.89%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.94%	99.17%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	91.50%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.17%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.96%	93.56%
CHEMBL340	P08684	Cytochrome P450 3A4	90.57%	91.19%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	90.36%	98.24%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	88.15%	93.00%
CHEMBL4361	Q07820	Induced myeloid leukemia cell differentiation protein Mcl-1	88.06%	95.52%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.37%	82.38%
CHEMBL4227	P25090	Lipoxin A4 receptor	87.17%	100.00%
CHEMBL3202	P48147	Prolyl endopeptidase	86.91%	90.65%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.49%	89.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.04%	93.03%
CHEMBL4588	P22894	Matrix metalloproteinase 8	85.95%	94.66%
CHEMBL2782	P35610	Acyl coenzyme A:cholesterol acyltransferase 1	85.51%	91.65%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	85.04%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	84.90%	96.00%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	84.89%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.66%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.29%	100.00%
CHEMBL6007	O75762	Transient receptor potential cation channel subfamily A member 1	83.79%	92.17%
CHEMBL5028	O14672	ADAM10	83.38%	97.50%
CHEMBL230	P35354	Cyclooxygenase-2	83.38%	89.63%
CHEMBL2885	P07451	Carbonic anhydrase III	82.20%	87.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.96%	97.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.94%	90.71%
CHEMBL3837	P07711	Cathepsin L	81.83%	96.61%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.45%	99.18%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.68%	95.00%
CHEMBL4393	P39900	Matrix metalloproteinase 12	80.45%	92.22%

Plants that contains it

• Symplocos laeteviridis

Cross-Links

• PubChem: 44583745
• LOTUS: LTS0131223
• wikiData: Q75068838