Nikkomycin J

Details

• Internal ID: 786d3221-c800-402f-8be1-851083b4db02
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
• SMILES (Canonical): CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)NC(CCC(=O)O)C(=O)O)N
• SMILES (Isomeric): CC(C(C1=NC=C(C=C1)O)O)C(C(=O)NC(C2C(C(C(O2)N3C=CC(=O)NC3=O)O)O)C(=O)NC(CCC(=O)O)C(=O)O)N
• InChI: InChI=1S/C25H32N6O13/c1-9(17(36)11-3-2-10(32)8-27-11)15(26)21(39)30-16(22(40)28-12(24(41)42)4-5-14(34)35)20-18(37)19(38)23(44-20)31-7-6-13(33)29-25(31)43/h2-3,6-9,12,15-20,23,32,36-38H,4-5,26H2,1H3,(H,28,40)(H,30,39)(H,34,35)(H,41,42)(H,29,33,43)
• InChI Key: JGINXUGXMDDSJF-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₅H₃₂N₆O₁₃
• Molecular Weight: 624.60 g/mol
• Exact Mass: 624.20273510 g/mol
• Topological Polar Surface Area (TPSA): 311.00 Ų
• XlogP: -6.30
• Atomic LogP (AlogP): -4.13
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 13

Synonyms

• 77368-59-3
• 2-[[2-[[2-amino-4-hydroxy-4-(5-hydroxypyridin-2-yl)-3-methylbutanoyl]amino]-2-[5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]acetyl]amino]pentanedioic acid
• BRN 5212471
• AKOS040747211
• L-Glutamic acid, N-(L-2-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)tetrahydro-3,4-dihydroxy-2-furanyl)-N-((3S,4S)-4-hydroxy-4-(5-hydroxy-2-pyridinyl)-L-valyl)glycyl)-, (2R-(2alpha,3beta,4beta,5alpha))-
• L-Glutamic acid, N-(L-2-(5-(3,4-dihydro-2,4-dioxo-1(2H)-pyrimidinyl)tetrahydro-3,4-dihydroxy-2-furanyl)-N-((3S,4S)-4-hydroxy-4-(5-hydroxy-2-pyrimidinyl)-L-valyl)glycyl)-, (2R-(2-alpha,3-beta,4-beta,5-alpha))-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7330	73.30%
Caco-2	-	0.8939	89.39%
Blood Brain Barrier	-	0.7500	75.00%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Nucleus	0.4348	43.48%
OATP2B1 inhibitior	-	0.8562	85.62%
OATP1B1 inhibitior	+	0.8771	87.71%
OATP1B3 inhibitior	+	0.9395	93.95%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8201	82.01%
BSEP inhibitior	-	0.7592	75.92%
P-glycoprotein inhibitior	+	0.6154	61.54%
P-glycoprotein substrate	+	0.6651	66.51%
CYP3A4 substrate	+	0.6771	67.71%
CYP2C9 substrate	-	0.6134	61.34%
CYP2D6 substrate	-	0.8533	85.33%
CYP3A4 inhibition	-	0.7449	74.49%
CYP2C9 inhibition	-	0.8890	88.90%
CYP2C19 inhibition	-	0.8612	86.12%
CYP2D6 inhibition	-	0.8806	88.06%
CYP1A2 inhibition	-	0.9225	92.25%
CYP2C8 inhibition	+	0.5550	55.50%
CYP inhibitory promiscuity	-	0.8777	87.77%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5382	53.82%
Eye corrosion	-	0.9890	98.90%
Eye irritation	-	0.9327	93.27%
Skin irritation	-	0.8100	81.00%
Skin corrosion	-	0.9414	94.14%
Ames mutagenesis	-	0.6678	66.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.5543	55.43%
Micronuclear	+	0.9600	96.00%
Hepatotoxicity	+	0.6907	69.07%
skin sensitisation	-	0.8963	89.63%
Respiratory toxicity	+	0.8778	87.78%
Reproductive toxicity	+	0.9889	98.89%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7997	79.97%
Acute Oral Toxicity (c)	III	0.6696	66.96%
Estrogen receptor binding	+	0.6749	67.49%
Androgen receptor binding	+	0.6696	66.96%
Thyroid receptor binding	+	0.5155	51.55%
Glucocorticoid receptor binding	-	0.5326	53.26%
Aromatase binding	+	0.5511	55.11%
PPAR gamma	+	0.6340	63.40%
Honey bee toxicity	-	0.7972	79.72%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.7000	70.00%
Fish aquatic toxicity	-	0.6159	61.59%

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	99.34%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	99.07%	85.14%
CHEMBL2581	P07339	Cathepsin D	99.00%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.42%	83.82%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	97.63%	93.10%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.70%	99.17%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.78%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.70%	90.71%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	91.74%	92.29%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.48%	93.56%
CHEMBL221	P23219	Cyclooxygenase-1	89.19%	90.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.03%	99.23%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.78%	99.15%
CHEMBL3401	O75469	Pregnane X receptor	86.59%	94.73%
CHEMBL2815	P04629	Nerve growth factor receptor Trk-A	86.58%	87.16%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.24%	95.56%
CHEMBL3776	Q14790	Caspase-8	85.91%	97.06%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.68%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.65%	95.89%
CHEMBL255	P29275	Adenosine A2b receptor	84.57%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	83.56%	90.08%
CHEMBL226	P30542	Adenosine A1 receptor	83.36%	95.93%
CHEMBL213	P08588	Beta-1 adrenergic receptor	82.42%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.09%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.58%	94.62%
CHEMBL2535	P11166	Glucose transporter	81.15%	98.75%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	80.93%	95.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.81%	100.00%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.66%	94.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.40%	93.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.10%	96.90%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 173585
• LOTUS: LTS0048708
• wikiData: Q105127417