Nikkomycin QX

Details

• Internal ID: 09d916a8-0d80-4c99-b139-0bafcd03b6aa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (2R)-2-[[(2S)-2-[[(2S,3S,4R)-2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[(2S,3S,4R,5S)-5-(5-formyl-2-oxo-1H-imidazol-3-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]-4-hydroxybutanoic acid
• SMILES (Canonical): CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=C(NC3=O)C=O)O)O)C(=O)NC(CCO)C(=O)O)N
• SMILES (Isomeric): C[C@H]([C@H](C1=NC=C(C=C1)O)O)[C@@H](C(=O)N[C@@H]([C@H]2[C@H]([C@H]([C@H](O2)N3C=C(NC3=O)C=O)O)O)C(=O)N[C@H](CCO)C(=O)O)N
• InChI: InChI=1S/C24H32N6O12/c1-9(16(34)12-3-2-11(33)6-26-12)14(25)20(37)29-15(21(38)28-13(4-5-31)23(39)40)19-17(35)18(36)22(42-19)30-7-10(8-32)27-24(30)41/h2-3,6-9,13-19,22,31,33-36H,4-5,25H2,1H3,(H,27,41)(H,28,38)(H,29,37)(H,39,40)/t9-,13+,14-,15-,16+,17-,18+,19-,22-/m0/s1
• InChI Key: AXLSHTZCWKCFBP-CXFJNYAYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₃₂N₆O₁₂
• Molecular Weight: 596.50 g/mol
• Exact Mass: 596.20782048 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: -6.70
• Atomic LogP (AlogP): -4.16
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7571	75.71%
Caco-2	-	0.8905	89.05%
Blood Brain Barrier	-	0.6750	67.50%
Human oral bioavailability	-	0.7714	77.14%
Subcellular localzation	Nucleus	0.5311	53.11%
OATP2B1 inhibitior	-	0.7140	71.40%
OATP1B1 inhibitior	+	0.8640	86.40%
OATP1B3 inhibitior	+	0.9434	94.34%
MATE1 inhibitior	-	0.9200	92.00%
OCT2 inhibitior	-	0.8561	85.61%
BSEP inhibitior	-	0.6714	67.14%
P-glycoprotein inhibitior	+	0.6010	60.10%
P-glycoprotein substrate	+	0.6989	69.89%
CYP3A4 substrate	+	0.6746	67.46%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8531	85.31%
CYP3A4 inhibition	-	0.9230	92.30%
CYP2C9 inhibition	-	0.9422	94.22%
CYP2C19 inhibition	-	0.9113	91.13%
CYP2D6 inhibition	-	0.8812	88.12%
CYP1A2 inhibition	-	0.9195	91.95%
CYP2C8 inhibition	+	0.5792	57.92%
CYP inhibitory promiscuity	-	0.9689	96.89%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5726	57.26%
Eye corrosion	-	0.9887	98.87%
Eye irritation	-	0.9366	93.66%
Skin irritation	-	0.8059	80.59%
Skin corrosion	-	0.9412	94.12%
Ames mutagenesis	-	0.6178	61.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5000	50.00%
Micronuclear	+	0.9800	98.00%
Hepatotoxicity	+	0.6643	66.43%
skin sensitisation	-	0.8956	89.56%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5808	58.08%
Acute Oral Toxicity (c)	III	0.6205	62.05%
Estrogen receptor binding	+	0.6983	69.83%
Androgen receptor binding	+	0.6467	64.67%
Thyroid receptor binding	-	0.5061	50.61%
Glucocorticoid receptor binding	-	0.5162	51.62%
Aromatase binding	-	0.4922	49.22%
PPAR gamma	+	0.6484	64.84%
Honey bee toxicity	-	0.8042	80.42%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.7100	71.00%
Fish aquatic toxicity	-	0.8389	83.89%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.21%	96.09%
CHEMBL2581	P07339	Cathepsin D	98.12%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.57%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.07%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.44%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.35%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	93.02%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.12%	94.45%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	90.76%	92.29%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.65%	90.71%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.58%	93.56%
CHEMBL3401	O75469	Pregnane X receptor	88.39%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.32%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.13%	95.89%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.37%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.57%	93.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	83.79%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	83.40%	94.62%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.33%	95.89%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	82.64%	94.08%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.49%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.34%	95.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	82.34%	95.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	81.67%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.30%	88.56%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139589028
• LOTUS: LTS0006435
• wikiData: Q104920634