Nocardimicin F

Details

• Internal ID: bc0f9d5f-9e19-4b42-b9a0-59f657101de0
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides
• IUPAC Name: [1-[(1-hydroxy-2-oxoazepan-3-yl)amino]-2-methyl-1-oxooctadecan-3-yl] 6-[acetyl(hydroxy)amino]-2-[[2-(2-hydroxyphenyl)-1,3-oxazole-4-carbonyl]amino]hexanoate
• SMILES (Canonical): CCCCCCCCCCCCCCCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=COC(=N2)C3=CC=CC=C3O
• SMILES (Isomeric): CCCCCCCCCCCCCCCC(C(C)C(=O)NC1CCCCN(C1=O)O)OC(=O)C(CCCCN(C(=O)C)O)NC(=O)C2=COC(=N2)C3=CC=CC=C3O
• InChI: InChI=1S/C43H67N5O10/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-27-38(31(2)39(51)44-34-24-19-22-29-48(56)42(34)53)58-43(54)35(25-20-21-28-47(55)32(3)49)45-40(52)36-30-57-41(46-36)33-23-17-18-26-37(33)50/h17-18,23,26,30-31,34-35,38,50,55-56H,4-16,19-22,24-25,27-29H2,1-3H3,(H,44,51)(H,45,52)
• InChI Key: JJWFEHNQRVSVKR-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₆₇N₅O₁₀
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.48879335 g/mol
• Topological Polar Surface Area (TPSA): 212.00 Ų
• XlogP: 8.80
• Atomic LogP (AlogP): 7.47
• H-Bond Acceptor: 11
• H-Bond Donor: 5
• Rotatable Bonds: 27

Synonyms

• CHEMBL508807
• BDBM50241917

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7971	79.71%
Caco-2	-	0.8634	86.34%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.4526	45.26%
OATP2B1 inhibitior	-	0.5786	57.86%
OATP1B1 inhibitior	+	0.8511	85.11%
OATP1B3 inhibitior	+	0.9166	91.66%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8311	83.11%
BSEP inhibitior	+	0.9542	95.42%
P-glycoprotein inhibitior	+	0.7535	75.35%
P-glycoprotein substrate	+	0.8127	81.27%
CYP3A4 substrate	+	0.7361	73.61%
CYP2C9 substrate	-	0.5848	58.48%
CYP2D6 substrate	-	0.8741	87.41%
CYP3A4 inhibition	+	0.8943	89.43%
CYP2C9 inhibition	-	0.6917	69.17%
CYP2C19 inhibition	-	0.6792	67.92%
CYP2D6 inhibition	-	0.8244	82.44%
CYP1A2 inhibition	-	0.7906	79.06%
CYP2C8 inhibition	+	0.5836	58.36%
CYP inhibitory promiscuity	+	0.5424	54.24%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.7500	75.00%
Carcinogenicity (trinary)	Non-required	0.5659	56.59%
Eye corrosion	-	0.9822	98.22%
Eye irritation	-	0.9093	90.93%
Skin irritation	-	0.7722	77.22%
Skin corrosion	-	0.9271	92.71%
Ames mutagenesis	-	0.6337	63.37%
Human Ether-a-go-go-Related Gene inhibition	-	0.6077	60.77%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5093	50.93%
skin sensitisation	-	0.8527	85.27%
Respiratory toxicity	+	0.9556	95.56%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8750	87.50%
Nephrotoxicity	+	0.7170	71.70%
Acute Oral Toxicity (c)	III	0.6069	60.69%
Estrogen receptor binding	+	0.8344	83.44%
Androgen receptor binding	+	0.8025	80.25%
Thyroid receptor binding	+	0.5235	52.35%
Glucocorticoid receptor binding	+	0.6284	62.84%
Aromatase binding	+	0.6078	60.78%
PPAR gamma	+	0.7110	71.10%
Honey bee toxicity	-	0.7851	78.51%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	+	0.6237	62.37%
Fish aquatic toxicity	+	0.9706	97.06%

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	490 nM	Ki	via Super-PRED
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	630 nM	Ki	via Super-PRED
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	130 nM; 230 nM	Ki; Ki	via Super-PRED; via Super-PRED
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	140 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.84%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	98.04%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.59%	93.10%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	96.30%	96.38%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.22%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.73%	99.23%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.66%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	95.38%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	95.22%	91.81%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.21%	99.17%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	93.10%	82.69%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	91.99%	90.71%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.68%	97.64%
CHEMBL221	P23219	Cyclooxygenase-1	88.66%	90.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.64%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.01%	95.56%
CHEMBL3524	P56524	Histone deacetylase 4	87.70%	92.97%
CHEMBL240	Q12809	HERG	87.46%	89.76%
CHEMBL5028	O14672	ADAM10	86.60%	97.50%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.24%	100.00%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.78%	93.03%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.76%	95.00%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	83.63%	87.67%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.60%	83.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.54%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.11%	92.62%
CHEMBL321	P14780	Matrix metalloproteinase 9	81.63%	92.12%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.62%	100.00%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.49%	97.50%
CHEMBL3891	P07384	Calpain 1	81.15%	93.04%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.39%	96.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.32%	96.90%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	80.21%	97.14%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 135423423
• LOTUS: LTS0160194
• wikiData: Q77573971