Amonabactin T 789

Details

• Internal ID: 7007f51a-6eac-4a75-a999-ac24ab0a4ce5
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-amino-6-[[2-[(2,3-dihydroxybenzoyl)amino]acetyl]amino]hexanoyl]amino]-6-[(2,3-dihydroxybenzoyl)amino]hexanoyl]amino]-3-(1H-indol-3-yl)propanoic acid
• InChI: InChI=1S/C39H47N7O11/c40-26(12-3-5-17-41-32(49)21-44-36(53)25-11-8-16-31(48)34(25)51)37(54)45-28(14-4-6-18-42-35(52)24-10-7-15-30(47)33(24)50)38(55)46-29(39(56)57)19-22-20-43-27-13-2-1-9-23(22)27/h1-2,7-11,13,15-16,20,26,28-29,43,47-48,50-51H,3-6,12,14,17-19,21,40H2,(H,41,49)(H,42,52)(H,44,53)(H,45,54)(H,46,55)(H,56,57)
• InChI Key: YQBYSQJGPSBCIG-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₄₇N₇O₁₁
• Molecular Weight: 789.80 g/mol
• Exact Mass: 789.33335534 g/mol
• Topological Polar Surface Area (TPSA): 306.00 Ų
• XlogP: 0.50
• Atomic LogP (AlogP): 1.23
• H-Bond Acceptor: 11
• H-Bond Donor: 12
• Rotatable Bonds: 21

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8584	85.84%
Caco-2	-	0.8809	88.09%
Blood Brain Barrier	-	0.7000	70.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Nucleus	0.6207	62.07%
OATP2B1 inhibitior	-	0.5773	57.73%
OATP1B1 inhibitior	+	0.8843	88.43%
OATP1B3 inhibitior	+	0.9362	93.62%
MATE1 inhibitior	-	0.9009	90.09%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.7262	72.62%
P-glycoprotein inhibitior	+	0.7536	75.36%
P-glycoprotein substrate	+	0.7986	79.86%
CYP3A4 substrate	+	0.6697	66.97%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8333	83.33%
CYP3A4 inhibition	-	0.9155	91.55%
CYP2C9 inhibition	-	0.8944	89.44%
CYP2C19 inhibition	-	0.8504	85.04%
CYP2D6 inhibition	-	0.9005	90.05%
CYP1A2 inhibition	-	0.7489	74.89%
CYP2C8 inhibition	+	0.5769	57.69%
CYP inhibitory promiscuity	-	0.7953	79.53%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6503	65.03%
Eye corrosion	-	0.9918	99.18%
Eye irritation	-	0.9106	91.06%
Skin irritation	-	0.7849	78.49%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.7200	72.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6201	62.01%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	-	0.6467	64.67%
skin sensitisation	-	0.8851	88.51%
Respiratory toxicity	+	0.7000	70.00%
Reproductive toxicity	+	0.9151	91.51%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.9004	90.04%
Acute Oral Toxicity (c)	III	0.6226	62.26%
Estrogen receptor binding	+	0.7813	78.13%
Androgen receptor binding	+	0.7077	70.77%
Thyroid receptor binding	+	0.5492	54.92%
Glucocorticoid receptor binding	-	0.5400	54.00%
Aromatase binding	+	0.5797	57.97%
PPAR gamma	+	0.7302	73.02%
Honey bee toxicity	-	0.8237	82.37%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7449	74.49%
Fish aquatic toxicity	-	0.5202	52.02%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.41%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	98.84%	90.20%
CHEMBL1914	P06276	Butyrylcholinesterase	97.33%	95.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	96.01%	82.86%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	94.65%	91.81%
CHEMBL221	P23219	Cyclooxygenase-1	94.05%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.21%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL2535	P11166	Glucose transporter	92.79%	98.75%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	92.45%	96.67%
CHEMBL3310	Q96DB2	Histone deacetylase 11	92.22%	88.56%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	92.11%	96.28%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.59%	94.45%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	91.21%	98.33%
CHEMBL3359	P21462	Formyl peptide receptor 1	90.78%	93.56%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	90.78%	89.33%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	90.25%	80.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.00%	95.50%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.99%	83.10%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	89.93%	85.83%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.49%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	89.17%	89.62%
CHEMBL2514	O95665	Neurotensin receptor 2	88.28%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.03%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.93%	93.10%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	87.15%	100.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.15%	95.17%
CHEMBL3891	P07384	Calpain 1	85.29%	93.04%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	85.23%	97.23%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.58%	100.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	84.55%	94.62%
CHEMBL3230	O95977	Sphingosine 1-phosphate receptor Edg-6	83.97%	94.01%
CHEMBL340	P08684	Cytochrome P450 3A4	82.26%	91.19%
CHEMBL5103	Q969S8	Histone deacetylase 10	82.18%	90.08%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	81.65%	94.08%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.69%	99.15%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	80.38%	92.29%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	80.08%	92.26%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139584372
• LOTUS: LTS0063424
• wikiData: Q77310938