(8S,11S,14R)-14-[[2-[[(2R)-2-[[(2R)-2-[dodecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid

Details

• Internal ID: 5ba44183-f2c7-4ed2-b5fc-3b1155deb14e
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (8S,11S,14R)-14-[[2-[[(2R)-2-[[(2R)-2-[dodecanoyl(methyl)amino]-3-hydroxypropanoyl]amino]propanoyl]amino]acetyl]-methylamino]-3,18-dihydroxy-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxylic acid
• InChI: InChI=1S/C42H60N6O11/c1-6-7-8-9-10-11-12-13-14-15-35(52)47(4)32(24-49)40(56)44-25(2)38(54)43-23-36(53)48(5)37-28-17-19-34(51)30(22-28)29-20-27(16-18-33(29)50)21-31(42(58)59)46-39(55)26(3)45-41(37)57/h16-20,22,25-26,31-32,37,49-51H,6-15,21,23-24H2,1-5H3,(H,43,54)(H,44,56)(H,45,57)(H,46,55)(H,58,59)/t25-,26+,31+,32-,37-/m1/s1
• InChI Key: QAHUKEDKLUUKAN-ANDANCQISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₆₀N₆O₁₁
• Molecular Weight: 825.00 g/mol
• Exact Mass: 824.43200675 g/mol
• Topological Polar Surface Area (TPSA): 255.00 Ų
• XlogP: 4.20
• Atomic LogP (AlogP): 2.26
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 19

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6481	64.81%
Caco-2	-	0.8595	85.95%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4627	46.27%
OATP2B1 inhibitior	-	0.5737	57.37%
OATP1B1 inhibitior	+	0.8389	83.89%
OATP1B3 inhibitior	+	0.9045	90.45%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9388	93.88%
P-glycoprotein inhibitior	+	0.7461	74.61%
P-glycoprotein substrate	+	0.8484	84.84%
CYP3A4 substrate	+	0.6907	69.07%
CYP2C9 substrate	-	0.7913	79.13%
CYP2D6 substrate	-	0.8353	83.53%
CYP3A4 inhibition	-	0.6380	63.80%
CYP2C9 inhibition	-	0.8902	89.02%
CYP2C19 inhibition	-	0.8809	88.09%
CYP2D6 inhibition	-	0.8613	86.13%
CYP1A2 inhibition	-	0.9247	92.47%
CYP2C8 inhibition	+	0.5670	56.70%
CYP inhibitory promiscuity	-	0.9121	91.21%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8100	81.00%
Carcinogenicity (trinary)	Non-required	0.6596	65.96%
Eye corrosion	-	0.9902	99.02%
Eye irritation	-	0.9063	90.63%
Skin irritation	-	0.7979	79.79%
Skin corrosion	-	0.9421	94.21%
Ames mutagenesis	-	0.6200	62.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6708	67.08%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.5924	59.24%
skin sensitisation	-	0.8981	89.81%
Respiratory toxicity	+	0.7556	75.56%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9000	90.00%
Nephrotoxicity	-	0.5707	57.07%
Acute Oral Toxicity (c)	III	0.6499	64.99%
Estrogen receptor binding	+	0.8363	83.63%
Androgen receptor binding	+	0.7824	78.24%
Thyroid receptor binding	+	0.5755	57.55%
Glucocorticoid receptor binding	+	0.6377	63.77%
Aromatase binding	+	0.5204	52.04%
PPAR gamma	+	0.7445	74.45%
Honey bee toxicity	-	0.8210	82.10%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5012	50.12%
Fish aquatic toxicity	+	0.9147	91.47%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	98.78%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.38%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.68%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	96.35%	90.71%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	94.92%	96.38%
CHEMBL3359	P21462	Formyl peptide receptor 1	94.87%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.45%	99.17%
CHEMBL220	P22303	Acetylcholinesterase	93.85%	94.45%
CHEMBL236	P41143	Delta opioid receptor	93.15%	99.35%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.13%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.89%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.24%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.27%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	88.78%	94.73%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	88.54%	97.29%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	87.03%	85.11%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.76%	93.03%
CHEMBL340	P08684	Cytochrome P450 3A4	86.59%	91.19%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.41%	100.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	86.11%	90.08%
CHEMBL2996	Q05655	Protein kinase C delta	85.97%	97.79%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	85.64%	96.37%
CHEMBL2514	O95665	Neurotensin receptor 2	84.26%	100.00%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.21%	92.08%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.43%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.18%	96.90%
CHEMBL5255	O00206	Toll-like receptor 4	82.90%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.81%	96.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	82.37%	91.71%
CHEMBL2001	Q9H244	Purinergic receptor P2Y12	81.94%	96.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.03%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163034232
• LOTUS: LTS0114529
• wikiData: Q105217399