2-[2-[2-[2-[[(14R,17S,31S)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid

Details

• Internal ID: f0503ad2-48c1-4dd3-be8f-e0b29369efcf
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[2-[2-[2-[[(14R,17S,31S)-14-[(1R)-1-hydroxyethyl]-31-methyl-38,41-dimethylidene-17-(methylsulfanylmethyl)-12,15,22,29,36,39-hexaoxo-19,43-dioxa-9,26,33-trithia-3,13,16,23,30,37,40,45,46,47,48,49-dodecazaheptacyclo[40.2.1.18,11.118,21.125,28.132,35.02,7]nonatetraconta-1(44),2(7),3,5,8(49),10,18(48),20,25(47),27,32(46),34,42(45)-tridecaene-4-carbonyl]amino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoylamino]prop-2-enoic acid
• InChI: InChI=1S/C52H48N16O15S4/c1-19(38(70)55-20(2)41(73)60-25(7)52(80)81)54-39(71)21(3)56-43(75)28-11-10-27-37(62-28)29-13-82-48(64-29)23(5)58-40(72)22(4)57-45(77)32-17-86-50(66-32)24(6)59-44(76)31-16-85-35(61-31)12-53-42(74)30-14-83-49(65-30)34(15-84-9)63-47(79)36(26(8)69)68-46(78)33-18-87-51(27)67-33/h10-11,13-14,16-18,24,26,34,36,69H,1-5,7,12,15H2,6,8-9H3,(H,53,74)(H,54,71)(H,55,70)(H,56,75)(H,57,77)(H,58,72)(H,59,76)(H,60,73)(H,63,79)(H,68,78)(H,80,81)/t24-,26+,34+,36+/m0/s1
• InChI Key: GATPMIKWKVOBMF-RIYVDESLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₄₈N₁₆O₁₅S₄
• Molecular Weight: 1265.30 g/mol
• Exact Mass: 1264.23678958 g/mol
• Topological Polar Surface Area (TPSA): 562.00 Ų
• XlogP: 1.90
• Atomic LogP (AlogP): 1.44
• H-Bond Acceptor: 24
• H-Bond Donor: 12
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6079	60.79%
Caco-2	-	0.8579	85.79%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.5714	57.14%
Subcellular localzation	Mitochondria	0.4013	40.13%
OATP2B1 inhibitior	-	0.8585	85.85%
OATP1B1 inhibitior	+	0.8269	82.69%
OATP1B3 inhibitior	+	0.9293	92.93%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.9250	92.50%
BSEP inhibitior	+	0.9656	96.56%
P-glycoprotein inhibitior	+	0.7427	74.27%
P-glycoprotein substrate	+	0.8363	83.63%
CYP3A4 substrate	+	0.7341	73.41%
CYP2C9 substrate	-	0.6145	61.45%
CYP2D6 substrate	-	0.8693	86.93%
CYP3A4 inhibition	-	0.9576	95.76%
CYP2C9 inhibition	-	0.7634	76.34%
CYP2C19 inhibition	-	0.7454	74.54%
CYP2D6 inhibition	-	0.9135	91.35%
CYP1A2 inhibition	-	0.7264	72.64%
CYP2C8 inhibition	+	0.8205	82.05%
CYP inhibitory promiscuity	-	0.9428	94.28%
UGT catelyzed	-	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5927	59.27%
Eye corrosion	-	0.9837	98.37%
Eye irritation	-	0.8964	89.64%
Skin irritation	-	0.7610	76.10%
Skin corrosion	-	0.9236	92.36%
Ames mutagenesis	-	0.6300	63.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6492	64.92%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8296	82.96%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.7500	75.00%
Nephrotoxicity	+	0.6053	60.53%
Acute Oral Toxicity (c)	III	0.5921	59.21%
Estrogen receptor binding	+	0.5562	55.62%
Androgen receptor binding	+	0.7610	76.10%
Thyroid receptor binding	+	0.7376	73.76%
Glucocorticoid receptor binding	+	0.7759	77.59%
Aromatase binding	+	0.7576	75.76%
PPAR gamma	+	0.7621	76.21%
Honey bee toxicity	-	0.6560	65.60%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6100	61.00%
Fish aquatic toxicity	+	0.7515	75.15%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.51%	96.09%
CHEMBL2581	P07339	Cathepsin D	97.16%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	96.45%	93.03%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.06%	91.11%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	94.76%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	92.09%	95.93%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.82%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.57%	91.24%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.58%	85.14%
CHEMBL2916	O14746	Telomerase reverse transcriptase	89.03%	90.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.76%	95.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.17%	99.23%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.94%	96.90%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.53%	96.38%
CHEMBL202	P00374	Dihydrofolate reductase	86.25%	89.92%
CHEMBL3384	Q16512	Protein kinase N1	86.19%	80.71%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	85.52%	95.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	85.20%	85.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.91%	94.00%
CHEMBL255	P29275	Adenosine A2b receptor	84.17%	98.59%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	84.08%	89.34%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.60%	91.38%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.59%	88.56%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.54%	96.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.94%	86.33%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	80.63%	89.67%
CHEMBL268	P43235	Cathepsin K	80.45%	96.85%
CHEMBL4208	P20618	Proteasome component C5	80.14%	90.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139588939
• LOTUS: LTS0035248
• wikiData: Q105005639