Catenulipeptin

Details

• Internal ID: f322dfec-f840-4218-bba9-d8060851ccc3
• Taxonomy: Organic Polymers > Polypeptides
• IUPAC Name: (2S)-2-[[(2S)-2-[[(3S,9S,11R,14S,17S,20R)-9-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(3S,9S,11R,14S,17S,23R)-9-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S)-2-[(2-aminoacetyl)amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]-17-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,12,15,18,21-heptaoxo-14-propan-2-yl-25-thia-1,4,7,13,16,19,22-heptazaspiro[10.15]hexacosane-23-carbonyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-[(2S)-butan-2-yl]-14,17-bis(2-methylpropyl)-2,5,8,12,15,18-hexaoxo-22-thia-1,4,7,13,16,19-hexazaspiro[10.12]tricosane-20-carbonyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
• InChI: InChI=1S/C99H152N32O34S2/c1-14-48(12)78-94(161)131-98(39-167-38-64(90(157)121-59(23-76(145)146)88(155)122-60(95(162)163)18-46(8)9)125-84(151)52(15-43(2)3)119-85(152)53(16-44(4)5)126-96(98)164)24-61(83(150)110-36-74(142)127-78)123-86(153)56(20-51-28-103-42-113-51)116-72(140)33-108-81(148)57(21-65(101)133)120-89(156)63-37-166-40-99(97(165)129-77(47(10)11)93(160)128-79(49(13)132)92(159)111-35-73(141)118-63)25-62(82(149)109-34-71(139)115-54(17-45(6)7)91(158)130-99)124-87(154)58(22-75(143)144)117-70(138)32-106-68(136)30-104-67(135)29-105-69(137)31-107-80(147)55(114-66(134)26-100)19-50-27-102-41-112-50/h27-28,41-49,52-64,77-79,132H,14-26,29-40,100H2,1-13H3,(H2,101,133)(H,102,112)(H,103,113)(H,104,135)(H,105,137)(H,106,136)(H,107,147)(H,108,148)(H,109,149)(H,110,150)(H,111,159)(H,114,134)(H,115,139)(H,116,140)(H,117,138)(H,118,141)(H,119,152)(H,120,156)(H,121,157)(H,122,155)(H,123,153)(H,124,154)(H,125,151)(H,126,164)(H,127,142)(H,128,160)(H,129,165)(H,130,158)(H,131,161)(H,143,144)(H,145,146)(H,162,163)/t48-,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,77-,78-,79-,98-,99-/m0/s1
• InChI Key: AXDPBAOMGSGZMT-PMTSSQHDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₉₉H₁₅₂N₃₂O₃₄S₂
• Molecular Weight: 2398.60 g/mol
• Exact Mass: 2398.0623672 g/mol
• Topological Polar Surface Area (TPSA): 1070.00 Ų
• XlogP: -10.90
• Atomic LogP (AlogP): -15.25
• H-Bond Acceptor: 36
• H-Bond Donor: 34
• Rotatable Bonds: 49

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8386	83.86%
Caco-2	-	0.8581	85.81%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Lysosomes	0.4992	49.92%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.7955	79.55%
OATP1B3 inhibitior	+	0.9363	93.63%
MATE1 inhibitior	-	0.8409	84.09%
OCT2 inhibitior	-	1.0000	100.00%
BSEP inhibitior	+	0.9692	96.92%
P-glycoprotein inhibitior	+	0.7417	74.17%
P-glycoprotein substrate	+	0.8684	86.84%
CYP3A4 substrate	+	0.7529	75.29%
CYP2C9 substrate	-	0.5987	59.87%
CYP2D6 substrate	-	0.8412	84.12%
CYP3A4 inhibition	-	0.9506	95.06%
CYP2C9 inhibition	-	0.8518	85.18%
CYP2C19 inhibition	-	0.8053	80.53%
CYP2D6 inhibition	-	0.8985	89.85%
CYP1A2 inhibition	-	0.8645	86.45%
CYP2C8 inhibition	+	0.8527	85.27%
CYP inhibitory promiscuity	-	0.9420	94.20%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.7700	77.00%
Carcinogenicity (trinary)	Non-required	0.5747	57.47%
Eye corrosion	-	0.9853	98.53%
Eye irritation	-	0.8952	89.52%
Skin irritation	-	0.7699	76.99%
Skin corrosion	-	0.9242	92.42%
Ames mutagenesis	-	0.6191	61.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7142	71.42%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.5125	51.25%
skin sensitisation	-	0.8420	84.20%
Respiratory toxicity	+	0.8000	80.00%
Reproductive toxicity	+	0.8929	89.29%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.8423	84.23%
Acute Oral Toxicity (c)	III	0.5461	54.61%
Estrogen receptor binding	-	0.6102	61.02%
Androgen receptor binding	+	0.7715	77.15%
Thyroid receptor binding	+	0.8153	81.53%
Glucocorticoid receptor binding	+	0.8476	84.76%
Aromatase binding	+	0.8270	82.70%
PPAR gamma	+	0.7775	77.75%
Honey bee toxicity	-	0.6209	62.09%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.7280	72.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.86%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	99.78%	90.17%
CHEMBL236	P41143	Delta opioid receptor	99.58%	99.35%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.43%	97.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	99.18%	93.10%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	99.04%	88.42%
CHEMBL1907589	P17787	Neuronal acetylcholine receptor; alpha4/beta2	98.54%	94.55%
CHEMBL2094135	Q96BI3	Gamma-secretase	98.48%	98.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	98.30%	85.14%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.86%	97.64%
CHEMBL1255126	O15151	Protein Mdm4	97.85%	90.20%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.74%	97.09%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.94%	94.66%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.71%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.47%	94.75%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.22%	89.34%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	94.86%	92.50%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.66%	97.14%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	94.36%	96.11%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	93.97%	96.90%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	93.75%	99.09%
CHEMBL255	P29275	Adenosine A2b receptor	93.42%	98.59%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.28%	90.08%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	93.08%	92.29%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.07%	95.50%
CHEMBL4208	P20618	Proteasome component C5	91.52%	90.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.51%	93.56%
CHEMBL226	P30542	Adenosine A1 receptor	91.27%	95.93%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	91.22%	83.10%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	91.18%	89.33%
CHEMBL4662	P28074	Proteasome Macropain subunit MB1	90.70%	93.85%
CHEMBL230	P35354	Cyclooxygenase-2	90.47%	89.63%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	90.40%	98.94%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.33%	94.45%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.32%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.03%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.55%	90.71%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	89.04%	95.00%
CHEMBL3837	P07711	Cathepsin L	89.00%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.69%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	88.53%	98.33%
CHEMBL202	P00374	Dihydrofolate reductase	88.17%	89.92%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	88.13%	90.24%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.97%	88.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.86%	96.00%
CHEMBL3437	Q16853	Amine oxidase, copper containing	87.83%	94.00%
CHEMBL2443	P49862	Kallikrein 7	87.34%	94.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	87.24%	97.53%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	86.94%	82.38%
CHEMBL4801	P29466	Caspase-1	86.34%	96.85%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.25%	96.69%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	86.00%	95.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.83%	99.15%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.72%	89.50%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	85.24%	97.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.17%	93.03%
CHEMBL1628481	P35414	Apelin receptor	85.11%	97.89%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.83%	97.21%
CHEMBL2514	O95665	Neurotensin receptor 2	84.25%	100.00%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	84.23%	95.27%
CHEMBL1801	P00747	Plasminogen	84.03%	92.44%
CHEMBL1981	P06213	Insulin receptor	83.61%	97.37%
CHEMBL2821	P00748	Coagulation factor XII	83.49%	96.21%
CHEMBL259	P32245	Melanocortin receptor 4	83.39%	95.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.31%	99.23%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	83.20%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.99%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.03%	95.50%
CHEMBL2850	P49840	Glycogen synthase kinase-3 alpha	81.53%	88.84%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.11%	85.11%
CHEMBL2535	P11166	Glucose transporter	81.08%	98.75%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	80.75%	100.00%
CHEMBL2095164	P49354	Geranylgeranyl transferase type I	80.64%	92.80%
CHEMBL1075317	P61964	WD repeat-containing protein 5	80.60%	96.33%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	80.33%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139585188
• LOTUS: LTS0138880
• wikiData: Q77385481