Xenolindicin A

Details

• Internal ID: f328d27c-00d3-4934-9526-47449ca99ab8
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: (4S)-4-[[(2R)-6-amino-2-[[(2R)-2-[[(2S)-4-amino-2-[[(2R)-5-amino-5-oxo-2-(tetradecanoylamino)pentanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C41H73N9O14/c1-3-4-5-6-7-8-9-10-11-12-13-17-33(55)45-27(18-20-31(43)53)37(59)48-29(23-32(44)54)39(61)49-30(24-51)40(62)46-26(16-14-15-22-42)36(58)47-28(19-21-34(56)57)38(60)50-35(25(2)52)41(63)64/h25-30,35,51-52H,3-24,42H2,1-2H3,(H2,43,53)(H2,44,54)(H,45,55)(H,46,62)(H,47,58)(H,48,59)(H,49,61)(H,50,60)(H,56,57)(H,63,64)/t25-,26-,27-,28+,29+,30-,35+/m1/s1
• InChI Key: HSRLMPGKYRPQOD-VHJPVKFDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₃N₉O₁₄
• Molecular Weight: 916.10 g/mol
• Exact Mass: 915.52769804 g/mol
• Topological Polar Surface Area (TPSA): 402.00 Ų
• XlogP: -2.90
• Atomic LogP (AlogP): -1.81
• H-Bond Acceptor: 13
• H-Bond Donor: 13
• Rotatable Bonds: 38

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5968	59.68%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	+	0.5750	57.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5994	59.94%
OATP2B1 inhibitior	-	0.8588	85.88%
OATP1B1 inhibitior	+	0.8731	87.31%
OATP1B3 inhibitior	+	0.9287	92.87%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.6935	69.35%
P-glycoprotein inhibitior	+	0.7387	73.87%
P-glycoprotein substrate	+	0.6925	69.25%
CYP3A4 substrate	+	0.5978	59.78%
CYP2C9 substrate	-	0.8031	80.31%
CYP2D6 substrate	-	0.8149	81.49%
CYP3A4 inhibition	-	0.9337	93.37%
CYP2C9 inhibition	-	0.8925	89.25%
CYP2C19 inhibition	-	0.8817	88.17%
CYP2D6 inhibition	-	0.8624	86.24%
CYP1A2 inhibition	-	0.8320	83.20%
CYP2C8 inhibition	-	0.6792	67.92%
CYP inhibitory promiscuity	-	0.9622	96.22%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6470	64.70%
Eye corrosion	-	0.9786	97.86%
Eye irritation	-	0.8956	89.56%
Skin irritation	-	0.8778	87.78%
Skin corrosion	-	0.9655	96.55%
Ames mutagenesis	-	0.8900	89.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4564	45.64%
Micronuclear	+	0.5900	59.00%
Hepatotoxicity	-	0.6140	61.40%
skin sensitisation	-	0.9117	91.17%
Respiratory toxicity	+	0.7111	71.11%
Reproductive toxicity	-	0.6333	63.33%
Mitochondrial toxicity	-	0.7250	72.50%
Nephrotoxicity	+	0.5056	50.56%
Acute Oral Toxicity (c)	III	0.7584	75.84%
Estrogen receptor binding	+	0.7609	76.09%
Androgen receptor binding	+	0.5833	58.33%
Thyroid receptor binding	-	0.5172	51.72%
Glucocorticoid receptor binding	-	0.5000	50.00%
Aromatase binding	+	0.6584	65.84%
PPAR gamma	+	0.6864	68.64%
Honey bee toxicity	-	0.9176	91.76%
Biodegradation	-	0.7000	70.00%
Crustacea aquatic toxicity	-	0.5020	50.20%
Fish aquatic toxicity	-	0.5165	51.65%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.85%	83.82%
CHEMBL2581	P07339	Cathepsin D	99.37%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.18%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	98.02%	90.20%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	97.21%	98.94%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.80%	96.09%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	96.59%	97.29%
CHEMBL221	P23219	Cyclooxygenase-1	96.03%	90.17%
CHEMBL3776	Q14790	Caspase-8	95.69%	97.06%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	95.69%	97.23%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	95.40%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.21%	93.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.03%	91.11%
CHEMBL2514	O95665	Neurotensin receptor 2	92.45%	100.00%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	92.08%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.76%	96.47%
CHEMBL230	P35354	Cyclooxygenase-2	91.37%	89.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.28%	93.00%
CHEMBL3176	O43603	Galanin receptor 2	91.02%	98.89%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.84%	96.00%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	90.76%	98.33%
CHEMBL2885	P07451	Carbonic anhydrase III	90.70%	87.45%
CHEMBL5285	Q99683	Mitogen-activated protein kinase kinase kinase 5	90.27%	92.26%
CHEMBL2973	O75116	Rho-associated protein kinase 2	90.10%	96.73%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	89.20%	92.08%
CHEMBL3629	P68400	Casein kinase II alpha	88.75%	98.89%
CHEMBL2334	P42574	Caspase-3	88.59%	98.25%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	88.46%	95.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.29%	92.32%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.27%	94.66%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.13%	94.45%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.06%	95.17%
CHEMBL4581	P52732	Kinesin-like protein 1	87.95%	93.18%
CHEMBL236	P41143	Delta opioid receptor	87.90%	99.35%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.36%	89.50%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	87.05%	97.21%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.91%	96.90%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	86.76%	96.28%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.93%	90.71%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.25%	100.00%
CHEMBL3018	Q9Y5Y6	Matriptase	84.70%	98.33%
CHEMBL2094135	Q96BI3	Gamma-secretase	84.67%	98.05%
CHEMBL4801	P29466	Caspase-1	84.29%	96.85%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	84.15%	85.00%
CHEMBL340	P08684	Cytochrome P450 3A4	84.06%	91.19%
CHEMBL3468	P55210	Caspase-7	83.15%	95.68%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.86%	92.86%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	82.55%	97.50%
CHEMBL4071	P08311	Cathepsin G	82.41%	94.64%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	81.96%	95.20%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.88%	92.29%
CHEMBL299	P17252	Protein kinase C alpha	81.72%	98.03%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.57%	94.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.52%	96.95%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.25%	95.50%
CHEMBL1781	P11387	DNA topoisomerase I	80.69%	97.00%
CHEMBL3024	P53350	Serine/threonine-protein kinase PLK1	80.03%	97.43%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139586161
• LOTUS: LTS0264823
• wikiData: Q77500357