CID 122213218

Details

• Internal ID: 579ec87f-c100-4529-a5c4-ffd03d615f46
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S)-3-amino-4-[[(2S)-1-[[(3Z,6S,9S,12S,13S,21S,24S,27S,28R,31S,32R)-13,32-dihydroxy-24-[(1R)-1-hydroxyethyl]-9-[(1S)-1-hydroxy-2-methylpropyl]-6-[1-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-ylmethylidene)-21,28-dimethyl-2,5,8,11,17,20,23,26,30-nonaoxo-29-oxa-1,4,7,10,16,19,22,25-octazatricyclo[29.3.0.012,16]tetratriacontan-27-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
• InChI: InChI=1S/C59H77N13O19/c1-25(2)49(80)46-56(87)67-43(26(3)33-22-62-36-14-10-8-12-32(33)36)53(84)65-37(19-30-21-61-35-13-9-7-11-31(30)35)58(89)72-18-16-40(76)48(72)59(90)91-29(6)45(69-52(83)38(24-73)66-51(82)34(60)20-42(78)79)55(86)68-44(28(5)74)54(85)64-27(4)50(81)63-23-41(77)71-17-15-39(75)47(71)57(88)70-46/h7-14,19,21-22,25-29,34,38-40,43-49,61-62,73-76,80H,15-18,20,23-24,60H2,1-6H3,(H,63,81)(H,64,85)(H,65,84)(H,66,82)(H,67,87)(H,68,86)(H,69,83)(H,70,88)(H,78,79)/b37-19-/t26?,27-,28+,29+,34-,38-,39-,40+,43-,44-,45-,46-,47-,48-,49-/m0/s1
• InChI Key: JPKJEQMJEKKOJN-FUXDMUSUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₉H₇₇N₁₃O₁₉
• Molecular Weight: 1272.30 g/mol
• Exact Mass: 1271.54586728 g/mol
• Topological Polar Surface Area (TPSA): 496.00 Ų
• XlogP: -3.70
• Atomic LogP (AlogP): -4.98
• H-Bond Acceptor: 19
• H-Bond Donor: 17
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6979	69.79%
Caco-2	-	0.8670	86.70%
Blood Brain Barrier	-	0.9250	92.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.4949	49.49%
OATP2B1 inhibitior	-	0.8591	85.91%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.9262	92.62%
MATE1 inhibitior	-	0.7694	76.94%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9471	94.71%
P-glycoprotein inhibitior	+	0.7425	74.25%
P-glycoprotein substrate	+	0.8587	85.87%
CYP3A4 substrate	+	0.7490	74.90%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8308	83.08%
CYP3A4 inhibition	-	0.5457	54.57%
CYP2C9 inhibition	-	0.8841	88.41%
CYP2C19 inhibition	-	0.8635	86.35%
CYP2D6 inhibition	-	0.9156	91.56%
CYP1A2 inhibition	-	0.9061	90.61%
CYP2C8 inhibition	+	0.7923	79.23%
CYP inhibitory promiscuity	-	0.8289	82.89%
UGT catelyzed	+	0.6159	61.59%
Carcinogenicity (binary)	-	0.9000	90.00%
Carcinogenicity (trinary)	Non-required	0.4856	48.56%
Eye corrosion	-	0.9877	98.77%
Eye irritation	-	0.8968	89.68%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9294	92.94%
Ames mutagenesis	-	0.7000	70.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7095	70.95%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	-	0.6019	60.19%
skin sensitisation	-	0.8686	86.86%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6980	69.80%
Acute Oral Toxicity (c)	III	0.6016	60.16%
Estrogen receptor binding	+	0.6638	66.38%
Androgen receptor binding	+	0.7592	75.92%
Thyroid receptor binding	+	0.7297	72.97%
Glucocorticoid receptor binding	+	0.7684	76.84%
Aromatase binding	+	0.7153	71.53%
PPAR gamma	+	0.7974	79.74%
Honey bee toxicity	-	0.6511	65.11%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8678	86.78%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.67%	91.11%
CHEMBL2581	P07339	Cathepsin D	99.41%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.70%	96.09%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	98.11%	93.10%
CHEMBL221	P23219	Cyclooxygenase-1	98.00%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.78%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	97.54%	95.93%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.65%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.16%	85.14%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.01%	96.31%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.98%	90.08%
CHEMBL3310	Q96DB2	Histone deacetylase 11	93.07%	88.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.94%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.43%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.40%	99.23%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	90.27%	88.42%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.90%	97.64%
CHEMBL3038469	P24941	CDK2/Cyclin A	89.54%	91.38%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	88.53%	83.10%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	88.28%	93.03%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.12%	95.83%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.82%	95.89%
CHEMBL4588	P22894	Matrix metalloproteinase 8	87.53%	94.66%
CHEMBL5028	O14672	ADAM10	87.33%	97.50%
CHEMBL3384	Q16512	Protein kinase N1	86.72%	80.71%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	86.69%	98.33%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.51%	96.90%
CHEMBL3776	Q14790	Caspase-8	85.02%	97.06%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	84.42%	97.14%
CHEMBL2803	P43403	Tyrosine-protein kinase ZAP-70	83.15%	82.50%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.11%	93.56%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.94%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.79%	96.47%
CHEMBL1255126	O15151	Protein Mdm4	82.48%	90.20%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.30%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 122213218
• LOTUS: LTS0249145
• wikiData: Q105132872