2-[3,18-Bis(2-amino-2-oxoethyl)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-28-(12-hydroxytetradecan-2-yl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide

Details

• Internal ID: ff1bc104-499a-4816-b0f2-4e26308efb8c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[3,18-bis(2-amino-2-oxoethyl)-15,21-di(ethylidene)-27-hydroxy-6-(1-hydroxyethyl)-28-(12-hydroxytetradecan-2-yl)-4,9-dimethyl-2,5,8,11,14,17,20,23,26,30-decaoxo-24-propan-2-yl-1,4,7,10,13,16,19,22,25,29-decazabicyclo[29.3.0]tetratriacontan-12-yl]acetamide
• InChI: InChI=1S/C55H91N13O16/c1-10-32(70)22-19-17-15-13-14-16-18-21-29(6)43-45(74)53(82)64-42(28(4)5)52(81)61-34(12-3)48(77)63-36(26-40(57)72)50(79)60-33(11-2)47(76)62-35(25-39(56)71)49(78)59-30(7)46(75)66-44(31(8)69)55(84)67(9)38(27-41(58)73)54(83)68-24-20-23-37(68)51(80)65-43/h11-12,28-32,35-38,42-45,69-70,74H,10,13-27H2,1-9H3,(H2,56,71)(H2,57,72)(H2,58,73)(H,59,78)(H,60,79)(H,61,81)(H,62,76)(H,63,77)(H,64,82)(H,65,80)(H,66,75)
• InChI Key: QBOXPOZQNMGPJN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₁N₁₃O₁₆
• Molecular Weight: 1190.40 g/mol
• Exact Mass: 1189.67067387 g/mol
• Topological Polar Surface Area (TPSA): 463.00 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): -3.27
• H-Bond Acceptor: 16
• H-Bond Donor: 14
• Rotatable Bonds: 20

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6729	67.29%
Caco-2	-	0.8629	86.29%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Mitochondria	0.5864	58.64%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8263	82.63%
OATP1B3 inhibitior	+	0.8828	88.28%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8817	88.17%
BSEP inhibitior	+	0.9165	91.65%
P-glycoprotein inhibitior	+	0.7421	74.21%
P-glycoprotein substrate	+	0.8819	88.19%
CYP3A4 substrate	+	0.7210	72.10%
CYP2C9 substrate	-	0.8019	80.19%
CYP2D6 substrate	-	0.8681	86.81%
CYP3A4 inhibition	-	0.9007	90.07%
CYP2C9 inhibition	-	0.8760	87.60%
CYP2C19 inhibition	-	0.8830	88.30%
CYP2D6 inhibition	-	0.9347	93.47%
CYP1A2 inhibition	-	0.8718	87.18%
CYP2C8 inhibition	+	0.6548	65.48%
CYP inhibitory promiscuity	-	0.9912	99.12%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5515	55.15%
Eye corrosion	-	0.9855	98.55%
Eye irritation	-	0.8970	89.70%
Skin irritation	-	0.7609	76.09%
Skin corrosion	-	0.8998	89.98%
Ames mutagenesis	-	0.6837	68.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.6556	65.56%
Micronuclear	+	0.7700	77.00%
Hepatotoxicity	+	0.5250	52.50%
skin sensitisation	-	0.8639	86.39%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	-	0.6968	69.68%
Acute Oral Toxicity (c)	III	0.6591	65.91%
Estrogen receptor binding	+	0.7229	72.29%
Androgen receptor binding	+	0.7229	72.29%
Thyroid receptor binding	+	0.5214	52.14%
Glucocorticoid receptor binding	+	0.6489	64.89%
Aromatase binding	+	0.7329	73.29%
PPAR gamma	+	0.7773	77.73%
Honey bee toxicity	-	0.7607	76.07%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.5738	57.38%
Fish aquatic toxicity	+	0.7030	70.30%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.57%	96.09%
CHEMBL2581	P07339	Cathepsin D	99.54%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	97.33%	94.75%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.32%	96.31%
CHEMBL325	Q13547	Histone deacetylase 1	97.12%	95.92%
CHEMBL5103	Q969S8	Histone deacetylase 10	97.08%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	95.98%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	95.83%	94.66%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.80%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	95.47%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	94.34%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	93.94%	93.00%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	93.75%	82.38%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	93.51%	98.75%
CHEMBL221	P23219	Cyclooxygenase-1	93.24%	90.17%
CHEMBL4660	P28907	Lymphocyte differentiation antigen CD38	92.18%	95.27%
CHEMBL3837	P07711	Cathepsin L	92.07%	96.61%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.93%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.45%	97.09%
CHEMBL2443	P49862	Kallikrein 7	91.23%	94.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.14%	95.00%
CHEMBL1902	P62942	FK506-binding protein 1A	90.30%	97.05%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	89.86%	97.47%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.39%	92.86%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	89.18%	95.71%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.14%	95.56%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.82%	100.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	88.70%	94.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	88.44%	91.11%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	87.52%	91.03%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.35%	85.14%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.29%	95.50%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.84%	93.03%
CHEMBL1949	P62937	Cyclophilin A	86.45%	98.57%
CHEMBL3012	Q13946	Phosphodiesterase 7A	86.39%	99.29%
CHEMBL321	P14780	Matrix metalloproteinase 9	86.03%	92.12%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	85.54%	97.64%
CHEMBL4227	P25090	Lipoxin A4 receptor	85.28%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.03%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.99%	94.45%
CHEMBL5203	P33316	dUTP pyrophosphatase	84.93%	99.18%
CHEMBL226	P30542	Adenosine A1 receptor	84.87%	95.93%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	83.53%	92.95%
CHEMBL4616	Q92847	Ghrelin receptor	83.00%	92.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.90%	100.00%
CHEMBL2730	P21980	Protein-glutamine gamma-glutamyltransferase	82.89%	92.38%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.74%	100.00%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	82.39%	96.03%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.33%	92.88%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.08%	97.50%
CHEMBL284	P27487	Dipeptidyl peptidase IV	81.71%	95.69%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.71%	98.05%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	81.54%	99.17%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	81.47%	98.33%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.24%	89.34%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.23%	89.50%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	81.16%	90.24%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	80.90%	97.29%
CHEMBL3310	Q96DB2	Histone deacetylase 11	80.57%	88.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.20%	86.33%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76032395
• LOTUS: LTS0101663
• wikiData: Q104195662