Malleobactin G

Details

• Internal ID: 47821c62-4538-4bd1-91e7-6efdf73a1ac0
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: (2R,3R)-4-[[(2S)-1-[[(2S)-1-(4-aminobutylamino)-5-[formyl(hydroxy)amino]-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-[[(2S)-2-amino-3-phenylpropanoyl]amino]-2-hydroxy-4-oxobutanoic acid
• SMILES (Canonical): C1=CC=C(C=C1)CC(C(=O)NC(C(C(=O)O)O)C(=O)NC(CO)C(=O)NC(CCCN(C=O)O)C(=O)NCCCCN)N
• SMILES (Isomeric): C1=CC=C(C=C1)C[C@@H](C(=O)N[C@H]([C@H](C(=O)O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN(C=O)O)C(=O)NCCCCN)N
• InChI: InChI=1S/C26H41N7O10/c27-10-4-5-11-29-23(38)18(9-6-12-33(43)15-35)30-24(39)19(14-34)31-25(40)20(21(36)26(41)42)32-22(37)17(28)13-16-7-2-1-3-8-16/h1-3,7-8,15,17-21,34,36,43H,4-6,9-14,27-28H2,(H,29,38)(H,30,39)(H,31,40)(H,32,37)(H,41,42)/t17-,18-,19-,20+,21+/m0/s1
• InChI Key: OFUZNSFXARNGLI-ALGQRKQJSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₁N₇O₁₀
• Molecular Weight: 611.60 g/mol
• Exact Mass: 611.29149053 g/mol
• Topological Polar Surface Area (TPSA): 287.00 Ų
• XlogP: -5.70
• Atomic LogP (AlogP): -4.07
• H-Bond Acceptor: 11
• H-Bond Donor: 10
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5756	57.56%
Caco-2	-	0.9154	91.54%
Blood Brain Barrier	+	0.6000	60.00%
Human oral bioavailability	-	0.6000	60.00%
Subcellular localzation	Mitochondria	0.6508	65.08%
OATP2B1 inhibitior	-	0.5766	57.66%
OATP1B1 inhibitior	+	0.8989	89.89%
OATP1B3 inhibitior	+	0.9348	93.48%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.7128	71.28%
P-glycoprotein inhibitior	+	0.6432	64.32%
P-glycoprotein substrate	+	0.8057	80.57%
CYP3A4 substrate	+	0.6516	65.16%
CYP2C9 substrate	-	0.8062	80.62%
CYP2D6 substrate	-	0.7881	78.81%
CYP3A4 inhibition	-	0.8201	82.01%
CYP2C9 inhibition	-	0.8737	87.37%
CYP2C19 inhibition	-	0.8055	80.55%
CYP2D6 inhibition	-	0.8855	88.55%
CYP1A2 inhibition	-	0.8895	88.95%
CYP2C8 inhibition	+	0.4475	44.75%
CYP inhibitory promiscuity	-	0.9643	96.43%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6700	67.00%
Carcinogenicity (trinary)	Non-required	0.5662	56.62%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9340	93.40%
Skin irritation	-	0.7612	76.12%
Skin corrosion	-	0.9402	94.02%
Ames mutagenesis	-	0.5600	56.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.5309	53.09%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	-	0.6739	67.39%
skin sensitisation	-	0.8683	86.83%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7778	77.78%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.7484	74.84%
Acute Oral Toxicity (c)	III	0.6259	62.59%
Estrogen receptor binding	+	0.6761	67.61%
Androgen receptor binding	+	0.5800	58.00%
Thyroid receptor binding	-	0.5199	51.99%
Glucocorticoid receptor binding	-	0.4777	47.77%
Aromatase binding	+	0.5326	53.26%
PPAR gamma	+	0.6468	64.68%
Honey bee toxicity	-	0.8607	86.07%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	-	0.6605	66.05%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.68%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	96.87%	90.20%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	96.24%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.07%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.21%	91.11%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	95.21%	95.50%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	94.80%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	94.77%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.89%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	92.80%	97.21%
CHEMBL221	P23219	Cyclooxygenase-1	91.99%	90.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.88%	95.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	89.62%	100.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	88.68%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	87.68%	93.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	87.44%	93.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	86.54%	96.37%
CHEMBL2327	P21452	Neurokinin 2 receptor	86.46%	98.89%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.32%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	84.91%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	84.80%	91.19%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.32%	95.89%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.96%	92.29%
CHEMBL5028	O14672	ADAM10	83.86%	97.50%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.72%	96.28%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	83.71%	97.29%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.90%	94.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.43%	94.45%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	82.23%	94.62%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.51%	90.24%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.04%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122378256
• LOTUS: LTS0168518
• wikiData: Q105191414