5-[[4-amino-1-[[18-(4-aminobutyl)-9-(2-amino-2-oxoethyl)-3-butan-2-yl-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-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]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid

Details

• Internal ID: 4458cd4a-4a0b-4b62-8a89-ce7ee08a2a3c
• 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-6-(2-carboxyethyl)-15,21-bis(carboxymethyl)-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]-3-hydroxy-1,4-dioxobutan-2-yl]amino]-4-[[3-(1H-indol-3-yl)-2-(8-methyldecanoylamino)propanoyl]amino]-5-oxopentanoic acid
• SMILES (Canonical): CCC(C)CCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(C(C(=O)N)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN(C3=O)C)C)CC(=O)O)CCCCN)CC(=O)O)CC(=O)N)CCC(=O)O)C(C)CC)C
• SMILES (Isomeric): CCC(C)CCCCCCC(=O)NC(CC1=CNC2=CC=CC=C21)C(=O)NC(CCC(=O)O)C(=O)NC(C(C(=O)N)O)C(=O)NC3C(OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(NC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CN(C3=O)C)C)CC(=O)O)CCCCN)CC(=O)O)CC(=O)N)CCC(=O)O)C(C)CC)C
• InChI: InChI=1S/C72H109N17O26/c1-8-35(3)18-12-10-11-13-22-50(91)79-45(28-39-32-76-41-20-15-14-19-40(39)41)67(109)82-44(24-26-54(96)97)66(108)88-59(60(102)61(75)103)70(112)87-58-38(6)115-72(114)57(36(4)9-2)86-65(107)43(23-25-53(94)95)83-68(110)46(29-49(74)90)80-51(92)33-77-63(105)47(30-55(98)99)85-64(106)42(21-16-17-27-73)81-69(111)48(31-56(100)101)84-62(104)37(5)78-52(93)34-89(7)71(58)113/h14-15,19-20,32,35-38,42-48,57-60,76,102H,8-13,16-18,21-31,33-34,73H2,1-7H3,(H2,74,90)(H2,75,103)(H,77,105)(H,78,93)(H,79,91)(H,80,92)(H,81,111)(H,82,109)(H,83,110)(H,84,104)(H,85,106)(H,86,107)(H,87,112)(H,88,108)(H,94,95)(H,96,97)(H,98,99)(H,100,101)
• InChI Key: BBLKNYOAWQBWSP-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₂H₁₀₉N₁₇O₂₆
• Molecular Weight: 1628.70 g/mol
• Exact Mass: 1627.77296665 g/mol
• Topological Polar Surface Area (TPSA): 693.00 Ų
• XlogP: -4.90
• Atomic LogP (AlogP): -5.45
• 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	-	0.8630	86.30%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4443	44.43%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8155	81.55%
OATP1B3 inhibitior	+	0.9167	91.67%
MATE1 inhibitior	-	0.7609	76.09%
OCT2 inhibitior	-	0.9750	97.50%
BSEP inhibitior	+	0.9590	95.90%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8839	88.39%
CYP3A4 substrate	+	0.7546	75.46%
CYP2C9 substrate	-	0.7925	79.25%
CYP2D6 substrate	-	0.7933	79.33%
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	+	0.8291	82.91%
CYP inhibitory promiscuity	-	0.9600	96.00%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.5915	59.15%
Eye corrosion	-	0.9885	98.85%
Eye irritation	-	0.8954	89.54%
Skin irritation	-	0.7757	77.57%
Skin corrosion	-	0.9289	92.89%
Ames mutagenesis	-	0.8237	82.37%
Human Ether-a-go-go-Related Gene inhibition	+	0.7091	70.91%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.6073	60.73%
skin sensitisation	-	0.8837	88.37%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9778	97.78%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	+	0.5890	58.90%
Acute Oral Toxicity (c)	III	0.5512	55.12%
Estrogen receptor binding	-	0.5117	51.17%
Androgen receptor binding	+	0.7149	71.49%
Thyroid receptor binding	+	0.7802	78.02%
Glucocorticoid receptor binding	+	0.8334	83.34%
Aromatase binding	+	0.8101	81.01%
PPAR gamma	+	0.7732	77.32%
Honey bee toxicity	-	0.6348	63.48%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.5500	55.00%
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	99.87%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.78%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.57%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.96%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.77%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	97.15%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	96.43%	97.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.42%	95.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	96.33%	93.10%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	96.10%	96.11%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.59%	88.42%
CHEMBL2094135	Q96BI3	Gamma-secretase	95.16%	98.05%
CHEMBL3192	Q9BY41	Histone deacetylase 8	94.07%	93.99%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.13%	98.33%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	93.01%	91.81%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	92.22%	96.90%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.18%	90.08%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.80%	93.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.07%	99.23%
CHEMBL4040	P28482	MAP kinase ERK2	91.00%	83.82%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.00%	96.47%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.93%	95.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	90.66%	92.32%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.48%	97.14%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL1255126	O15151	Protein Mdm4	90.08%	90.20%
CHEMBL3310	Q96DB2	Histone deacetylase 11	89.69%	88.56%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.64%	94.66%
CHEMBL213	P08588	Beta-1 adrenergic receptor	89.52%	95.56%
CHEMBL255	P29275	Adenosine A2b receptor	89.51%	98.59%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	89.48%	97.23%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	89.15%	85.83%
CHEMBL4071	P08311	Cathepsin G	88.87%	94.64%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.80%	89.50%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.73%	82.38%
CHEMBL1937	Q92769	Histone deacetylase 2	88.55%	94.75%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.02%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.88%	94.45%
CHEMBL4581	P52732	Kinesin-like protein 1	86.06%	93.18%
CHEMBL333	P08253	Matrix metalloproteinase-2	85.81%	96.31%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.39%	89.62%
CHEMBL1781	P11387	DNA topoisomerase I	84.96%	97.00%
CHEMBL325	Q13547	Histone deacetylase 1	84.10%	95.92%
CHEMBL1949	P62937	Cyclophilin A	84.01%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.81%	95.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	83.54%	96.28%
CHEMBL4227	P25090	Lipoxin A4 receptor	83.44%	100.00%
CHEMBL2514	O95665	Neurotensin receptor 2	82.93%	100.00%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	82.69%	82.86%
CHEMBL220	P22303	Acetylcholinesterase	82.57%	94.45%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	82.02%	96.25%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.00%	86.33%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.87%	100.00%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	81.78%	100.00%
CHEMBL2535	P11166	Glucose transporter	81.64%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.60%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 59669544
• LOTUS: LTS0213004
• wikiData: Q103816625