Amphibactin T

Details

• Internal ID: 90c348fd-c0fa-430c-bdc0-9381eb277d9b
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 5-[acetyl(hydroxy)amino]-2-[[2-[[5-[acetyl(hydroxy)amino]-2-[[5-[acetyl(hydroxy)amino]-2-(dodecanoylamino)pentanoyl]amino]pentanoyl]amino]-3-hydroxypropanoyl]amino]pentanoic acid
• SMILES (Canonical): CCCCCCCCCCCC(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)O
• SMILES (Isomeric): CCCCCCCCCCCC(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CCCN(C(=O)C)O)C(=O)NC(CO)C(=O)NC(CCCN(C(=O)C)O)C(=O)O
• InChI: InChI=1S/C36H65N7O13/c1-5-6-7-8-9-10-11-12-13-20-32(48)37-28(17-14-21-41(54)25(2)45)33(49)38-29(18-15-22-42(55)26(3)46)34(50)40-31(24-44)35(51)39-30(36(52)53)19-16-23-43(56)27(4)47/h28-31,44,54-56H,5-24H2,1-4H3,(H,37,48)(H,38,49)(H,39,51)(H,40,50)(H,52,53)
• InChI Key: LDCNHBFQSHUQAD-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₆H₆₅N₇O₁₃
• Molecular Weight: 803.90 g/mol
• Exact Mass: 803.46403515 g/mol
• Topological Polar Surface Area (TPSA): 296.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 12
• H-Bond Donor: 9
• Rotatable Bonds: 31

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5986	59.86%
Caco-2	-	0.8578	85.78%
Blood Brain Barrier	+	0.6250	62.50%
Human oral bioavailability	-	0.7429	74.29%
Subcellular localzation	Mitochondria	0.5714	57.14%
OATP2B1 inhibitior	-	0.5727	57.27%
OATP1B1 inhibitior	+	0.8959	89.59%
OATP1B3 inhibitior	+	0.9314	93.14%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.6217	62.17%
P-glycoprotein inhibitior	+	0.7351	73.51%
P-glycoprotein substrate	-	0.5350	53.50%
CYP3A4 substrate	+	0.5689	56.89%
CYP2C9 substrate	-	0.5928	59.28%
CYP2D6 substrate	-	0.8668	86.68%
CYP3A4 inhibition	-	0.7176	71.76%
CYP2C9 inhibition	-	0.7947	79.47%
CYP2C19 inhibition	-	0.7750	77.50%
CYP2D6 inhibition	-	0.8858	88.58%
CYP1A2 inhibition	-	0.8518	85.18%
CYP2C8 inhibition	-	0.8395	83.95%
CYP inhibitory promiscuity	-	0.9721	97.21%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.6400	64.00%
Carcinogenicity (trinary)	Non-required	0.4514	45.14%
Eye corrosion	-	0.9761	97.61%
Eye irritation	-	0.8949	89.49%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9404	94.04%
Ames mutagenesis	-	0.8300	83.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6561	65.61%
Micronuclear	+	0.7500	75.00%
Hepatotoxicity	-	0.5804	58.04%
skin sensitisation	-	0.8466	84.66%
Respiratory toxicity	-	0.6000	60.00%
Reproductive toxicity	+	0.5222	52.22%
Mitochondrial toxicity	+	0.6750	67.50%
Nephrotoxicity	+	0.6448	64.48%
Acute Oral Toxicity (c)	III	0.6398	63.98%
Estrogen receptor binding	+	0.7557	75.57%
Androgen receptor binding	+	0.6018	60.18%
Thyroid receptor binding	+	0.5182	51.82%
Glucocorticoid receptor binding	+	0.5399	53.99%
Aromatase binding	+	0.5983	59.83%
PPAR gamma	+	0.6475	64.75%
Honey bee toxicity	-	0.9388	93.88%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6200	62.00%
Fish aquatic toxicity	+	0.7333	73.33%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3060	Q9Y345	Glycine transporter 2	99.17%	99.17%
CHEMBL2581	P07339	Cathepsin D	99.15%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.98%	93.56%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.76%	92.08%
CHEMBL236	P41143	Delta opioid receptor	94.37%	99.35%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	93.22%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	92.56%	89.63%
CHEMBL4040	P28482	MAP kinase ERK2	92.44%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.44%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	90.93%	90.17%
CHEMBL3629	P68400	Casein kinase II alpha	90.88%	98.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.63%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	89.85%	95.17%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	89.84%	91.81%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.84%	93.00%
CHEMBL340	P08684	Cytochrome P450 3A4	88.43%	91.19%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.25%	98.33%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.98%	100.00%
CHEMBL256	P0DMS8	Adenosine A3 receptor	86.96%	95.93%
CHEMBL2514	O95665	Neurotensin receptor 2	86.76%	100.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	86.64%	95.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.54%	96.90%
CHEMBL203	P00533	Epidermal growth factor receptor erbB1	86.20%	97.34%
CHEMBL2424	Q04760	Glyoxalase I	85.78%	91.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	85.05%	91.11%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	85.01%	92.29%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	84.80%	96.00%
CHEMBL1255126	O15151	Protein Mdm4	84.78%	90.20%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.58%	96.00%
CHEMBL3776	Q14790	Caspase-8	82.89%	97.06%
CHEMBL3837	P07711	Cathepsin L	81.96%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.72%	95.89%
CHEMBL259	P32245	Melanocortin receptor 4	80.66%	95.38%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.50%	97.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.46%	96.47%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139583950
• LOTUS: LTS0147285
• wikiData: Q75069618