13-[21-(2-Carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytridecanoic acid

Details

• Internal ID: 5e657df0-f529-41c1-bd73-a3357b2f847e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 13-[21-(2-carboxyethyl)-9-(carboxymethyl)-3,6,15,18-tetrakis(2-methylpropyl)-2,5,8,11,14,17,20,23-octaoxo-12-propan-2-yl-1-oxa-4,7,10,13,16,19,22-heptazacyclopentacos-25-yl]-3-hydroxytridecanoic acid
• InChI: InChI=1S/C54H93N7O16/c1-30(2)23-38-49(71)58-40(25-32(5)6)52(74)61-47(34(9)10)53(75)59-41(29-46(68)69)51(73)57-39(24-31(3)4)50(72)60-42(26-33(7)8)54(76)77-36(28-43(63)55-37(48(70)56-38)21-22-44(64)65)20-18-16-14-12-11-13-15-17-19-35(62)27-45(66)67/h30-42,47,62H,11-29H2,1-10H3,(H,55,63)(H,56,70)(H,57,73)(H,58,71)(H,59,75)(H,60,72)(H,61,74)(H,64,65)(H,66,67)(H,68,69)
• InChI Key: GMSDQRQCEWWKAW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₉₃N₇O₁₆
• Molecular Weight: 1096.40 g/mol
• Exact Mass: 1095.66787990 g/mol
• Topological Polar Surface Area (TPSA): 362.00 Ų
• XlogP: 6.50
• Atomic LogP (AlogP): 3.61
• H-Bond Acceptor: 13
• H-Bond Donor: 11
• Rotatable Bonds: 27

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6520	65.20%
Caco-2	-	0.8576	85.76%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6571	65.71%
Subcellular localzation	Mitochondria	0.7147	71.47%
OATP2B1 inhibitior	-	0.8623	86.23%
OATP1B1 inhibitior	+	0.8599	85.99%
OATP1B3 inhibitior	+	0.9013	90.13%
MATE1 inhibitior	-	0.9800	98.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	+	0.9064	90.64%
P-glycoprotein inhibitior	+	0.7388	73.88%
P-glycoprotein substrate	+	0.8259	82.59%
CYP3A4 substrate	+	0.6551	65.51%
CYP2C9 substrate	-	0.5865	58.65%
CYP2D6 substrate	-	0.8697	86.97%
CYP3A4 inhibition	-	0.8475	84.75%
CYP2C9 inhibition	-	0.9535	95.35%
CYP2C19 inhibition	-	0.9391	93.91%
CYP2D6 inhibition	-	0.9428	94.28%
CYP1A2 inhibition	-	0.9579	95.79%
CYP2C8 inhibition	-	0.6326	63.26%
CYP inhibitory promiscuity	-	0.9888	98.88%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9400	94.00%
Carcinogenicity (trinary)	Non-required	0.6675	66.75%
Eye corrosion	-	0.9872	98.72%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7891	78.91%
Skin corrosion	-	0.9390	93.90%
Ames mutagenesis	-	0.7600	76.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3775	37.75%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8941	89.41%
Respiratory toxicity	+	0.7444	74.44%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.4595	45.95%
Acute Oral Toxicity (c)	III	0.6297	62.97%
Estrogen receptor binding	+	0.7835	78.35%
Androgen receptor binding	+	0.6536	65.36%
Thyroid receptor binding	-	0.5075	50.75%
Glucocorticoid receptor binding	+	0.5946	59.46%
Aromatase binding	+	0.6809	68.09%
PPAR gamma	+	0.7212	72.12%
Honey bee toxicity	-	0.8440	84.40%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	-	0.6000	60.00%
Fish aquatic toxicity	-	0.6086	60.86%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.48%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.99%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.85%	96.09%
CHEMBL220	P22303	Acetylcholinesterase	97.68%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.08%	90.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	94.71%	96.47%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.28%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.71%	99.17%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	92.33%	95.00%
CHEMBL1937	Q92769	Histone deacetylase 2	91.56%	94.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.09%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.56%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	87.51%	82.38%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	87.48%	96.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	86.96%	88.56%
CHEMBL2996	Q05655	Protein kinase C delta	86.81%	97.79%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.72%	93.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.34%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.03%	100.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.50%	99.23%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.84%	97.29%
CHEMBL236	P41143	Delta opioid receptor	84.73%	99.35%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.69%	95.50%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.55%	92.32%
CHEMBL4040	P28482	MAP kinase ERK2	83.91%	83.82%
CHEMBL4588	P22894	Matrix metalloproteinase 8	83.75%	94.66%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	83.55%	96.90%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.93%	90.71%
CHEMBL4071	P08311	Cathepsin G	82.70%	94.64%
CHEMBL4581	P52732	Kinesin-like protein 1	81.61%	93.18%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	81.41%	98.75%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	81.37%	85.00%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.99%	90.93%
CHEMBL209	P07477	Trypsin I	80.55%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	80.47%	93.00%
CHEMBL1949	P62937	Cyclophilin A	80.29%	98.57%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	80.21%	97.64%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	80.14%	98.33%
CHEMBL3401	O75469	Pregnane X receptor	80.13%	94.73%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162883742
• LOTUS: LTS0119855
• wikiData: Q105012133