CID 139588847

Details

• Internal ID: 2cbd09dc-e30e-4801-93e6-b4921f78fc89
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 19-hexyl-9-(hydroxymethyl)-16,18-dimethyl-6,12,15-tri(propan-2-yl)-1-oxa-3,7,10,13,16-pentazacyclononadecane-2,5,8,11,14,17-hexone
• SMILES (Canonical): CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CNC(=O)O1)C(C)C)CO)C(C)C)C(C)C)C)C
• SMILES (Isomeric): CCCCCCC1C(C(=O)N(C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)CNC(=O)O1)C(C)C)CO)C(C)C)C(C)C)C)C
• InChI: InChI=1S/C31H55N5O8/c1-10-11-12-13-14-23-20(8)30(42)36(9)26(19(6)7)29(41)35-25(18(4)5)28(40)33-21(16-37)27(39)34-24(17(2)3)22(38)15-32-31(43)44-23/h17-21,23-26,37H,10-16H2,1-9H3,(H,32,43)(H,33,40)(H,34,39)(H,35,41)
• InChI Key: BLEHTHAIXVVEKH-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₁H₅₅N₅O₈
• Molecular Weight: 625.80 g/mol
• Exact Mass: 625.40506373 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 4.60
• Atomic LogP (AlogP): 1.51
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 9

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5807	58.07%
Caco-2	-	0.8295	82.95%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Lysosomes	0.5368	53.68%
OATP2B1 inhibitior	-	0.7154	71.54%
OATP1B1 inhibitior	+	0.8426	84.26%
OATP1B3 inhibitior	+	0.8873	88.73%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	-	0.6818	68.18%
P-glycoprotein inhibitior	+	0.6916	69.16%
P-glycoprotein substrate	+	0.8124	81.24%
CYP3A4 substrate	+	0.6214	62.14%
CYP2C9 substrate	-	0.8012	80.12%
CYP2D6 substrate	-	0.8520	85.20%
CYP3A4 inhibition	-	0.5990	59.90%
CYP2C9 inhibition	-	0.8702	87.02%
CYP2C19 inhibition	-	0.8435	84.35%
CYP2D6 inhibition	-	0.9179	91.79%
CYP1A2 inhibition	-	0.9135	91.35%
CYP2C8 inhibition	-	0.7706	77.06%
CYP inhibitory promiscuity	-	0.9915	99.15%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7900	79.00%
Carcinogenicity (trinary)	Non-required	0.5831	58.31%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9215	92.15%
Skin irritation	-	0.7865	78.65%
Skin corrosion	-	0.9227	92.27%
Ames mutagenesis	-	0.7554	75.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7360	73.60%
Micronuclear	+	0.7800	78.00%
Hepatotoxicity	+	0.7074	70.74%
skin sensitisation	-	0.8703	87.03%
Respiratory toxicity	+	0.6667	66.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7000	70.00%
Nephrotoxicity	-	0.6701	67.01%
Acute Oral Toxicity (c)	III	0.6265	62.65%
Estrogen receptor binding	+	0.7096	70.96%
Androgen receptor binding	+	0.6084	60.84%
Thyroid receptor binding	+	0.5285	52.85%
Glucocorticoid receptor binding	+	0.6583	65.83%
Aromatase binding	+	0.6492	64.92%
PPAR gamma	+	0.5965	59.65%
Honey bee toxicity	-	0.9137	91.37%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5561	55.61%
Fish aquatic toxicity	-	0.3714	37.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.63%	97.25%
CHEMBL2581	P07339	Cathepsin D	98.61%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.83%	96.09%
CHEMBL2996	Q05655	Protein kinase C delta	97.54%	97.79%
CHEMBL299	P17252	Protein kinase C alpha	97.38%	98.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.38%	90.08%
CHEMBL4588	P22894	Matrix metalloproteinase 8	92.58%	94.66%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	92.38%	97.29%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	91.80%	90.24%
CHEMBL226	P30542	Adenosine A1 receptor	91.30%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.89%	94.45%
CHEMBL321	P14780	Matrix metalloproteinase 9	90.32%	92.12%
CHEMBL1937	Q92769	Histone deacetylase 2	88.41%	94.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.30%	95.50%
CHEMBL255	P29275	Adenosine A2b receptor	88.22%	98.59%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.18%	90.71%
CHEMBL1949	P62937	Cyclophilin A	86.97%	98.57%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	86.43%	95.83%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	86.05%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.83%	100.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.74%	96.90%
CHEMBL3310	Q96DB2	Histone deacetylase 11	84.30%	88.56%
CHEMBL4040	P28482	MAP kinase ERK2	83.81%	83.82%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.39%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.82%	99.23%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	82.76%	89.34%
CHEMBL332	P03956	Matrix metalloproteinase-1	82.65%	94.50%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.83%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.74%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.88%	89.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	80.65%	96.47%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.54%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.05%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.03%	95.56%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.02%	89.67%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588847
• LOTUS: LTS0197258
• wikiData: Q104937938