5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Details

• Internal ID: 4cbebced-534d-4c99-b0dc-6a15232d7e3a
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-15-[carboxy(hydroxy)methyl]-21-(carboxymethyl)-6-(1-carboxypropan-2-yl)-24,28,31-trimethyl-2,5,8,11,14,17,20,23,26,29-decaoxo-1-oxa-4,7,10,13,16,19,22,25,28-nonazacyclohentriacont-30-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• InChI: InChI=1S/C73H111N17O26/c1-9-35(3)19-13-11-12-14-23-51(93)80-45(28-40-32-77-42-21-16-15-20-41(40)42)65(106)83-44(24-25-54(96)97)63(104)85-47(30-50(76)92)68(109)88-59-39(7)116-73(115)58(36(4)10-2)87-70(111)57(37(5)27-55(98)99)86-67(108)46(29-49(75)91)81-52(94)33-78-69(110)60(61(102)72(113)114)89-64(105)43(22-17-18-26-74)82-66(107)48(31-56(100)101)84-62(103)38(6)79-53(95)34-90(8)71(59)112/h15-16,20-21,32,35-39,43-48,57-61,77,102H,9-14,17-19,22-31,33-34,74H2,1-8H3,(H2,75,91)(H2,76,92)(H,78,110)(H,79,95)(H,80,93)(H,81,94)(H,82,107)(H,83,106)(H,84,103)(H,85,104)(H,86,108)(H,87,111)(H,88,109)(H,89,105)(H,96,97)(H,98,99)(H,100,101)(H,113,114)
• InChI Key: KAKYOQNTDNDQSB-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₃H₁₁₁N₁₇O₂₆
• Molecular Weight: 1642.80 g/mol
• Exact Mass: 1641.78861671 g/mol
• Topological Polar Surface Area (TPSA): 693.00 Ų
• XlogP: -4.50
• Atomic LogP (AlogP): -5.21
• H-Bond Acceptor: 23
• H-Bond Donor: 21
• Rotatable Bonds: 37

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.5985	59.85%
Caco-2	-	0.8618	86.18%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Lysosomes	0.4443	44.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8114	81.14%
OATP1B3 inhibitior	+	0.9167	91.67%
MATE1 inhibitior	-	0.7609	76.09%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9577	95.77%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8822	88.22%
CYP3A4 substrate	+	0.7575	75.75%
CYP2C9 substrate	-	0.7932	79.32%
CYP2D6 substrate	-	0.8004	80.04%
CYP3A4 inhibition	-	0.8325	83.25%
CYP2C9 inhibition	-	0.8617	86.17%
CYP2C19 inhibition	-	0.8868	88.68%
CYP2D6 inhibition	-	0.9175	91.75%
CYP1A2 inhibition	-	0.9252	92.52%
CYP2C8 inhibition	+	0.8247	82.47%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.8137	81.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7064	70.64%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6750	67.50%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.6188	61.88%
Acute Oral Toxicity (c)	III	0.5512	55.12%
Estrogen receptor binding	-	0.5436	54.36%
Androgen receptor binding	+	0.7256	72.56%
Thyroid receptor binding	+	0.7977	79.77%
Glucocorticoid receptor binding	+	0.8411	84.11%
Aromatase binding	+	0.8194	81.94%
PPAR gamma	+	0.7778	77.78%
Honey bee toxicity	-	0.6245	62.45%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5700	57.00%
Fish aquatic toxicity	+	0.6934	69.34%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.85%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.55%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.46%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	99.43%	83.82%
CHEMBL3837	P07711	Cathepsin L	99.23%	96.61%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.18%	93.10%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.42%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.10%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.83%	85.14%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	96.56%	96.11%
CHEMBL3192	Q9BY41	Histone deacetylase 8	96.29%	93.99%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.63%	97.64%
CHEMBL2094135	Q96BI3	Gamma-secretase	94.46%	98.05%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.31%	90.08%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	94.03%	98.33%
CHEMBL1255126	O15151	Protein Mdm4	93.45%	90.20%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	93.16%	96.28%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	92.89%	97.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	92.57%	88.42%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.41%	93.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.37%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	92.21%	97.14%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	91.76%	96.90%
CHEMBL221	P23219	Cyclooxygenase-1	91.44%	90.17%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	91.28%	82.38%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.60%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.01%	97.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.91%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	89.42%	96.31%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	89.39%	96.47%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.73%	89.50%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	88.36%	91.81%
CHEMBL213	P08588	Beta-1 adrenergic receptor	88.34%	95.56%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	88.11%	92.32%
CHEMBL4588	P22894	Matrix metalloproteinase 8	88.00%	94.66%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.16%	88.56%
CHEMBL1937	Q92769	Histone deacetylase 2	86.83%	94.75%
CHEMBL255	P29275	Adenosine A2b receptor	86.42%	98.59%
CHEMBL5805	Q9NR97	Toll-like receptor 8	86.25%	96.25%
CHEMBL4071	P08311	Cathepsin G	85.89%	94.64%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.16%	89.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	84.91%	82.86%
CHEMBL1781	P11387	DNA topoisomerase I	84.74%	97.00%
CHEMBL2535	P11166	Glucose transporter	84.71%	98.75%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	83.06%	85.83%
CHEMBL1949	P62937	Cyclophilin A	82.87%	98.57%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.59%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	82.01%	94.45%
CHEMBL4801	P29466	Caspase-1	81.93%	96.85%
CHEMBL4581	P52732	Kinesin-like protein 1	81.77%	93.18%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.05%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.40%	89.62%
CHEMBL2208	P49137	MAP kinase-activated protein kinase 2	80.32%	95.20%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.12%	95.83%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.09%	96.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.06%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59669681
• LOTUS: LTS0122843
• wikiData: Q104170063