Salinipeptin D

Details

• Internal ID: 3f287433-0dcb-4d93-a3b5-89a1940a5936
• 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-[[(2S,3R)-2-[[(2R)-1-[(Z)-2-[[(2R)-2-[[(2R)-1-[(Z)-2-[[(2S)-2-(dimethylamino)propanoyl]amino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]but-2-enoyl]pyrrolidine-2-carbonyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]pentanediamide
• SMILES (Canonical): CCC(C)C(C(=O)NC(CCC(=O)N)C(=O)NCC(=O)NC(CO)C(=O)NC(=CC)C(=O)NC(C(C)CC)C(=O)NC1CSC=CNC(=O)C(NC(=O)C(NC1=O)CC(C)C)C(C)C)NC(=O)C(C(C)C)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(CCC(=O)N)NC(=O)C(C)NC(=O)C(C)NC(=O)C(C(C)O)NC(=O)C3CCCN3C(=O)C(=CC)NC(=O)C(C)NC(=O)C4CCCN4C(=O)C(=CC)NC(=O)C(C)N(C)C
• SMILES (Isomeric): CC[C@@H](C)[C@H](C(=O)N[C@H](CCC(=O)N)C(=O)NCC(=O)N[C@@H](CO)C(=O)N/C(=C\C)/C(=O)N[C@H]([C@H](C)CC)C(=O)N[C@H]1CS/C=C\NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(C)C)C(C)C)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@@H](CCC(=O)N)NC(=O)[C@@H](C)NC(=O)[C@@H](C)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H]3CCCN3C(=O)/C(=C/C)/NC(=O)[C@@H](C)NC(=O)[C@H]4CCCN4C(=O)/C(=C/C)/NC(=O)[C@H](C)N(C)C
• InChI: InChI=1S/C97H152N24O25S/c1-21-51(12)75(94(143)113-67-47-147-42-39-100-91(140)73(49(8)9)114-85(134)64(43-48(6)7)111-88(67)137)116-83(132)59(23-3)106-87(136)66(46-122)105-72(126)45-101-82(131)62(35-37-70(98)124)110-93(142)76(52(13)22-2)117-92(141)74(50(10)11)115-86(135)65(44-58-31-27-26-28-32-58)112-84(133)63(36-38-71(99)125)109-80(129)54(15)102-78(127)53(14)104-95(144)77(57(18)123)118-90(139)69-34-30-41-121(69)96(145)60(24-4)107-79(128)55(16)103-89(138)68-33-29-40-120(68)97(146)61(25-5)108-81(130)56(17)119(19)20/h23-28,31-32,39,42,48-57,62-69,73-77,122-123H,21-22,29-30,33-38,40-41,43-47H2,1-20H3,(H2,98,124)(H2,99,125)(H,100,140)(H,101,131)(H,102,127)(H,103,138)(H,104,144)(H,105,126)(H,106,136)(H,107,128)(H,108,130)(H,109,129)(H,110,142)(H,111,137)(H,112,133)(H,113,143)(H,114,134)(H,115,135)(H,116,132)(H,117,141)(H,118,139)/b42-39-,59-23-,60-24-,61-25-/t51-,52-,53-,54-,55-,56+,57-,62-,63-,64+,65+,66+,67+,68-,69-,73+,74+,75-,76-,77+/m1/s1
• InChI Key: ASORNVAVRKWGNS-JJLOCILGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₇H₁₅₂N₂₄O₂₅S
• Molecular Weight: 2086.50 g/mol
• Exact Mass: 2086.1114724 g/mol
• Topological Polar Surface Area (TPSA): 749.00 Ų
• XlogP: 0.10
• Atomic LogP (AlogP): -5.13
• H-Bond Acceptor: 27
• H-Bond Donor: 23
• Rotatable Bonds: 53

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9089	90.89%
Caco-2	-	0.8601	86.01%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.7286	72.86%
Subcellular localzation	Mitochondria	0.5864	58.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8145	81.45%
OATP1B3 inhibitior	+	0.9217	92.17%
MATE1 inhibitior	-	0.9012	90.12%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9652	96.52%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8695	86.95%
CYP3A4 substrate	+	0.7573	75.73%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8168	81.68%
CYP3A4 inhibition	-	0.7216	72.16%
CYP2C9 inhibition	-	0.8772	87.72%
CYP2C19 inhibition	-	0.8336	83.36%
CYP2D6 inhibition	-	0.9036	90.36%
CYP1A2 inhibition	-	0.8753	87.53%
CYP2C8 inhibition	+	0.8190	81.90%
CYP inhibitory promiscuity	-	0.9482	94.82%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5841	58.41%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7582	75.82%
Skin corrosion	-	0.9116	91.16%
Ames mutagenesis	-	0.6400	64.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7211	72.11%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5510	55.10%
skin sensitisation	-	0.8502	85.02%
Respiratory toxicity	+	0.8667	86.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9625	96.25%
Nephrotoxicity	-	0.7028	70.28%
Acute Oral Toxicity (c)	III	0.5641	56.41%
Estrogen receptor binding	-	0.5135	51.35%
Androgen receptor binding	+	0.7695	76.95%
Thyroid receptor binding	+	0.7785	77.85%
Glucocorticoid receptor binding	+	0.8359	83.59%
Aromatase binding	+	0.8115	81.15%
PPAR gamma	+	0.7914	79.14%
Honey bee toxicity	-	0.6427	64.27%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.7258	72.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.99%	98.95%
CHEMBL220	P22303	Acetylcholinesterase	99.90%	94.45%
CHEMBL230	P35354	Cyclooxygenase-2	99.61%	89.63%
CHEMBL3837	P07711	Cathepsin L	99.52%	96.61%
CHEMBL221	P23219	Cyclooxygenase-1	99.35%	90.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	98.92%	98.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.75%	96.09%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	98.67%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	97.99%	97.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.60%	88.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	97.50%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	97.43%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.94%	97.09%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	96.92%	97.14%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	96.79%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	96.76%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.77%	96.47%
CHEMBL4123	P30989	Neurotensin receptor 1	95.39%	96.67%
CHEMBL259	P32245	Melanocortin receptor 4	95.19%	95.38%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.80%	91.11%
CHEMBL340	P08684	Cytochrome P450 3A4	94.39%	91.19%
CHEMBL1914	P06276	Butyrylcholinesterase	93.60%	95.00%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	93.49%	98.24%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	92.82%	98.94%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	92.80%	82.38%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.75%	99.17%
CHEMBL1255126	O15151	Protein Mdm4	92.71%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.26%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.13%	96.21%
CHEMBL5103	Q969S8	Histone deacetylase 10	91.71%	90.08%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.35%	93.10%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.26%	93.56%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	91.26%	82.69%
CHEMBL4588	P22894	Matrix metalloproteinase 8	91.21%	94.66%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.78%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.55%	96.00%
CHEMBL236	P41143	Delta opioid receptor	89.34%	99.35%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.16%	90.71%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	88.47%	96.67%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.22%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.82%	89.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	87.67%	96.03%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	87.41%	96.90%
CHEMBL4072	P07858	Cathepsin B	87.37%	93.67%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	86.90%	89.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.54%	95.89%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	86.49%	96.67%
CHEMBL4801	P29466	Caspase-1	86.39%	96.85%
CHEMBL3176	O43603	Galanin receptor 2	85.97%	98.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.97%	95.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.49%	95.83%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.35%	95.71%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	83.74%	95.20%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	83.33%	91.81%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.30%	95.89%
CHEMBL5203	P33316	dUTP pyrophosphatase	83.09%	99.18%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.37%	96.25%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	82.23%	100.00%
CHEMBL5028	O14672	ADAM10	81.92%	97.50%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.87%	96.37%
CHEMBL2535	P11166	Glucose transporter	81.85%	98.75%
CHEMBL2327	P21452	Neurokinin 2 receptor	81.29%	98.89%
CHEMBL1873	P00750	Tissue-type plasminogen activator	81.01%	93.33%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	80.83%	96.11%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.35%	98.05%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682336
• LOTUS: LTS0101319
• wikiData: Q104917974