Salinipeptin C

Details

• Internal ID: 8ce1c4bd-1579-4917-87b3-2c87c6b2ffaa
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (2R)-N-[(2S)-1-[[(2S)-1-[[(2R,3R)-1-[[(2R)-5-amino-1-[[2-[[(2S)-3-hydroxy-1-[[(Z)-1-[[(2R,3R)-3-methyl-1-[[(2Z,6S,9S,12R)-9-(2-methylpropyl)-5,8,11-trioxo-6-propan-2-yl-1-thia-4,7,10-triazacyclotridec-2-en-12-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobut-2-en-2-yl]amino]-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,5-dioxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-[[(2R)-2-[[(2R)-2-[[(Z)-2-[[(2R)-1-[(Z)-2-[[(2R)-2-[[(2R)-1-[(Z)-2-[(4S)-3,4-dimethyl-5-oxoimidazolidin-1-yl]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]but-2-enoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
• InChI: InChI=1S/C97H148N24O24S/c1-20-52(13)76(94(142)113-67-47-146-42-39-100-91(139)74(50(9)10)114-85(133)64(43-49(7)8)111-88(67)136)116-83(131)60(23-4)106-87(135)66(46-122)105-73(125)45-101-81(129)62(35-37-71(98)123)110-93(141)77(53(14)21-2)117-92(140)75(51(11)12)115-86(134)65(44-58-31-27-26-28-32-58)112-84(132)63(36-38-72(99)124)109-80(128)55(16)102-78(126)54(15)103-82(130)59(22-3)107-90(138)70-34-29-40-119(70)96(144)61(24-5)108-79(127)56(17)104-89(137)69-33-30-41-120(69)97(145)68(25-6)121-48-118(19)57(18)95(121)143/h22-28,31-32,39,42,49-57,62-67,69-70,74-77,122H,20-21,29-30,33-38,40-41,43-48H2,1-19H3,(H2,98,123)(H2,99,124)(H,100,139)(H,101,129)(H,102,126)(H,103,130)(H,104,137)(H,105,125)(H,106,135)(H,107,138)(H,108,127)(H,109,128)(H,110,141)(H,111,136)(H,112,132)(H,113,142)(H,114,133)(H,115,134)(H,116,131)(H,117,140)/b42-39-,59-22-,60-23-,61-24-,68-25-/t52-,53-,54-,55-,56-,57+,62-,63-,64+,65+,66+,67+,69-,70-,74+,75+,76-,77-/m1/s1
• InChI Key: UKTBKRCZCSGHAB-KLHMHWFDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₇H₁₄₈N₂₄O₂₄S
• Molecular Weight: 2066.40 g/mol
• Exact Mass: 2066.08525769 g/mol
• Topological Polar Surface Area (TPSA): 720.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -3.92
• H-Bond Acceptor: 26
• H-Bond Donor: 21
• Rotatable Bonds: 50

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9004	90.04%
Caco-2	-	0.8599	85.99%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Mitochondria	0.4574	45.74%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8098	80.98%
OATP1B3 inhibitior	+	0.9224	92.24%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9764	97.64%
P-glycoprotein inhibitior	+	0.7419	74.19%
P-glycoprotein substrate	+	0.8724	87.24%
CYP3A4 substrate	+	0.7591	75.91%
CYP2C9 substrate	-	0.8105	81.05%
CYP2D6 substrate	-	0.8675	86.75%
CYP3A4 inhibition	-	0.5884	58.84%
CYP2C9 inhibition	-	0.8249	82.49%
CYP2C19 inhibition	-	0.8189	81.89%
CYP2D6 inhibition	-	0.8992	89.92%
CYP1A2 inhibition	-	0.8229	82.29%
CYP2C8 inhibition	+	0.8319	83.19%
CYP inhibitory promiscuity	-	0.9528	95.28%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6038	60.38%
Eye corrosion	-	0.9833	98.33%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7499	74.99%
Skin corrosion	-	0.9093	90.93%
Ames mutagenesis	-	0.6800	68.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7074	70.74%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5625	56.25%
skin sensitisation	-	0.8402	84.02%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7864	78.64%
Acute Oral Toxicity (c)	III	0.6118	61.18%
Estrogen receptor binding	-	0.5072	50.72%
Androgen receptor binding	+	0.7749	77.49%
Thyroid receptor binding	+	0.7701	77.01%
Glucocorticoid receptor binding	+	0.8417	84.17%
Aromatase binding	+	0.8020	80.20%
PPAR gamma	+	0.7964	79.64%
Honey bee toxicity	-	0.6269	62.69%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5700	57.00%
Fish aquatic toxicity	+	0.8785	87.85%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.75%	94.45%
CHEMBL3837	P07711	Cathepsin L	99.57%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	98.97%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.88%	98.33%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.84%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.68%	96.09%
CHEMBL4072	P07858	Cathepsin B	98.44%	93.67%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	98.03%	88.42%
CHEMBL230	P35354	Cyclooxygenase-2	97.79%	89.63%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.73%	93.00%
CHEMBL1914	P06276	Butyrylcholinesterase	97.36%	95.00%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.18%	97.23%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	96.93%	82.69%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	96.89%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	96.89%	95.00%
CHEMBL2514	O95665	Neurotensin receptor 2	96.49%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	96.33%	95.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.40%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	95.28%	93.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	95.12%	82.38%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	95.11%	98.24%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.87%	97.14%
CHEMBL4801	P29466	Caspase-1	94.65%	96.85%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	94.52%	100.00%
CHEMBL4123	P30989	Neurotensin receptor 1	93.92%	96.67%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	93.52%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.78%	95.56%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	92.56%	95.71%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	92.37%	89.33%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.76%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.44%	91.11%
CHEMBL4227	P25090	Lipoxin A4 receptor	91.05%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.76%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	90.57%	91.19%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	90.25%	96.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.10%	96.00%
CHEMBL236	P41143	Delta opioid receptor	89.47%	99.35%
CHEMBL5203	P33316	dUTP pyrophosphatase	89.36%	99.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.13%	99.17%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	88.60%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	88.10%	90.20%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.22%	89.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.39%	90.08%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.57%	93.03%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	85.03%	98.94%
CHEMBL3729	P22748	Carbonic anhydrase IV	84.44%	99.23%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.71%	94.45%
CHEMBL1075317	P61964	WD repeat-containing protein 5	83.53%	96.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.83%	96.90%
CHEMBL2413	P32246	C-C chemokine receptor type 1	82.43%	89.50%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	82.17%	96.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.09%	95.89%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	80.80%	91.81%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.51%	97.29%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.16%	93.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682335
• LOTUS: LTS0000945
• wikiData: Q105274885