Luminmycin B

Details

• Internal ID: 8616bb17-0ab7-4da7-b823-15e8335bedc6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: (4S)-4-[[(2S)-6-amino-2-[[(2S,3R)-2-[[(2E,4E)-dodeca-2,4-dienoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-hydroxypentanoic acid
• SMILES (Canonical): CCCCCCCC=CC=CC(=O)NC(C(C)O)C(=O)NC(CCCCN)C(=O)NC(C)C(CC(=O)O)O
• SMILES (Isomeric): CCCCCCC/C=C/C=C/C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(CC(=O)O)O
• InChI: InChI=1S/C27H48N4O7/c1-4-5-6-7-8-9-10-11-12-16-23(34)31-25(20(3)32)27(38)30-21(15-13-14-17-28)26(37)29-19(2)22(33)18-24(35)36/h10-12,16,19-22,25,32-33H,4-9,13-15,17-18,28H2,1-3H3,(H,29,37)(H,30,38)(H,31,34)(H,35,36)/b11-10+,16-12+/t19-,20+,21-,22?,25-/m0/s1
• InChI Key: JRFQUOXEKACVEL-AVHFMUBGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₈N₄O₇
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.35229988 g/mol
• Topological Polar Surface Area (TPSA): 191.00 Ų
• XlogP: -0.20
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 7
• H-Bond Donor: 7
• Rotatable Bonds: 21

Synonyms

• CHEMBL2146521

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6382	63.82%
Caco-2	-	0.8860	88.60%
Blood Brain Barrier	+	0.5500	55.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6953	69.53%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8510	85.10%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.6686	66.86%
P-glycoprotein inhibitior	+	0.6152	61.52%
P-glycoprotein substrate	+	0.6203	62.03%
CYP3A4 substrate	+	0.6159	61.59%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8469	84.69%
CYP3A4 inhibition	-	0.8470	84.70%
CYP2C9 inhibition	-	0.8619	86.19%
CYP2C19 inhibition	-	0.8741	87.41%
CYP2D6 inhibition	-	0.8278	82.78%
CYP1A2 inhibition	-	0.8550	85.50%
CYP2C8 inhibition	-	0.5974	59.74%
CYP inhibitory promiscuity	-	0.9578	95.78%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.6326	63.26%
Eye corrosion	-	0.9831	98.31%
Eye irritation	-	0.9438	94.38%
Skin irritation	-	0.8535	85.35%
Skin corrosion	-	0.9647	96.47%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7567	75.67%
Micronuclear	+	0.5700	57.00%
Hepatotoxicity	-	0.7073	70.73%
skin sensitisation	-	0.9051	90.51%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	-	0.7333	73.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.7306	73.06%
Acute Oral Toxicity (c)	III	0.7266	72.66%
Estrogen receptor binding	+	0.6508	65.08%
Androgen receptor binding	+	0.5527	55.27%
Thyroid receptor binding	-	0.6239	62.39%
Glucocorticoid receptor binding	+	0.5842	58.42%
Aromatase binding	+	0.5251	52.51%
PPAR gamma	+	0.5572	55.72%
Honey bee toxicity	-	0.9093	90.93%
Biodegradation	-	0.7500	75.00%
Crustacea aquatic toxicity	+	0.6900	69.00%
Fish aquatic toxicity	+	0.7112	71.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL221	P23219	Cyclooxygenase-1	99.46%	90.17%
CHEMBL2581	P07339	Cathepsin D	98.68%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.05%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.62%	96.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.44%	93.56%
CHEMBL3776	Q14790	Caspase-8	96.43%	97.06%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.14%	97.29%
CHEMBL230	P35354	Cyclooxygenase-2	95.35%	89.63%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.82%	96.47%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.59%	96.00%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	92.56%	100.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.15%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	90.38%	100.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.22%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	90.01%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	89.58%	98.33%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.49%	92.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.32%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.27%	94.45%
CHEMBL299	P17252	Protein kinase C alpha	88.81%	98.03%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	88.70%	98.94%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.91%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	87.07%	92.86%
CHEMBL2885	P07451	Carbonic anhydrase III	86.52%	87.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.66%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.44%	89.50%
CHEMBL236	P41143	Delta opioid receptor	85.22%	99.35%
CHEMBL3308	P55212	Caspase-6	84.92%	97.56%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.28%	94.33%
CHEMBL4071	P08311	Cathepsin G	82.66%	94.64%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.33%	96.95%
CHEMBL2334	P42574	Caspase-3	82.15%	98.25%
CHEMBL4581	P52732	Kinesin-like protein 1	81.89%	93.18%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.73%	93.00%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.24%	96.28%
CHEMBL3401	O75469	Pregnane X receptor	81.16%	94.73%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.07%	95.00%
CHEMBL4040	P28482	MAP kinase ERK2	80.54%	83.82%
CHEMBL2973	O75116	Rho-associated protein kinase 2	80.31%	96.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 71449213
• LOTUS: LTS0166853
• wikiData: Q77381747