2-[[17-ethylidene-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-20,31-dimethyl-38,41-dimethylidene-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),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(2-oxopropylimino)prop-1-en-2-yl]prop-2-enimidic acid

Details

• Internal ID: 1cbeaf1b-6a0d-4fe8-bccb-591a17f69f55
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides
• IUPAC Name: 2-[[17-ethylidene-12,15,22,29,36,39-hexahydroxy-14-(1-hydroxyethyl)-20,31-dimethyl-38,41-dimethylidene-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),10,12,15,18(48),20,22,25(47),27,29,32(46),34,36,39,42(45)-nonadecaene-4-carbonyl]amino]-N-[3-hydroxy-3-(2-oxopropylimino)prop-1-en-2-yl]prop-2-enimidic acid
• InChI: InChI=1S/C50H47N15O13S3/c1-10-28-48-65-36(26(9)78-48)45(75)52-14-34-58-31(16-79-34)42(72)57-24(7)49-62-32(17-80-49)43(73)55-22(5)40(70)56-23(6)47-61-30(15-77-47)37-27(50-63-33(18-81-50)44(74)64-35(25(8)67)46(76)60-28)11-12-29(59-37)41(71)54-21(4)39(69)53-20(3)38(68)51-13-19(2)66/h10-12,15-18,24-25,35,67H,3-6,13-14H2,1-2,7-9H3,(H,51,68)(H,52,75)(H,53,69)(H,54,71)(H,55,73)(H,56,70)(H,57,72)(H,60,76)(H,64,74)
• InChI Key: YGUKQAWJFUHKHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₄₇N₁₅O₁₃S₃
• Molecular Weight: 1162.20 g/mol
• Exact Mass: 1161.26399013 g/mol
• Topological Polar Surface Area (TPSA): 515.00 Ų
• XlogP: 5.10
• Atomic LogP (AlogP): 7.73
• H-Bond Acceptor: 22
• H-Bond Donor: 10
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6270	62.70%
Caco-2	-	0.8556	85.56%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5428	54.28%
OATP2B1 inhibitior	-	0.8587	85.87%
OATP1B1 inhibitior	+	0.8105	81.05%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.9000	90.00%
BSEP inhibitior	+	0.9389	93.89%
P-glycoprotein inhibitior	+	0.7433	74.33%
P-glycoprotein substrate	+	0.8332	83.32%
CYP3A4 substrate	+	0.7480	74.80%
CYP2C9 substrate	-	0.6074	60.74%
CYP2D6 substrate	-	0.8649	86.49%
CYP3A4 inhibition	-	0.8484	84.84%
CYP2C9 inhibition	-	0.7270	72.70%
CYP2C19 inhibition	-	0.6832	68.32%
CYP2D6 inhibition	-	0.9200	92.00%
CYP1A2 inhibition	-	0.6982	69.82%
CYP2C8 inhibition	+	0.8549	85.49%
CYP inhibitory promiscuity	-	0.8344	83.44%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6130	61.30%
Eye corrosion	-	0.9832	98.32%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.7643	76.43%
Skin corrosion	-	0.9237	92.37%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6612	66.12%
Micronuclear	+	0.7900	79.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8215	82.15%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.7889	78.89%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	-	0.6930	69.30%
Acute Oral Toxicity (c)	III	0.5920	59.20%
Estrogen receptor binding	+	0.6531	65.31%
Androgen receptor binding	+	0.7538	75.38%
Thyroid receptor binding	+	0.7072	70.72%
Glucocorticoid receptor binding	+	0.7460	74.60%
Aromatase binding	+	0.7402	74.02%
PPAR gamma	+	0.7823	78.23%
Honey bee toxicity	-	0.6117	61.17%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	-	0.6600	66.00%
Fish aquatic toxicity	+	0.8631	86.31%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL1293294	P51151	Ras-related protein Rab-9A	98.44%	87.67%
CHEMBL2581	P07339	Cathepsin D	97.29%	98.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	97.08%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.13%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	95.63%	94.73%
CHEMBL2243	O00519	Anandamide amidohydrolase	93.42%	97.53%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.67%	99.23%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	92.46%	95.17%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.57%	93.56%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	91.55%	93.10%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.18%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	89.60%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.95%	99.17%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	86.96%	96.90%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.95%	99.15%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	85.81%	93.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.88%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.80%	86.33%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	83.03%	97.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	83.03%	96.38%
CHEMBL5028	O14672	ADAM10	82.42%	97.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.80%	93.00%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	81.76%	97.50%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.44%	85.11%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.36%	86.92%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	81.31%	96.67%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	81.25%	96.47%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	80.98%	97.47%
CHEMBL3975	P09467	Fructose-1,6-bisphosphatase	80.86%	92.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.15%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192756
• LOTUS: LTS0264137
• wikiData: Q104201689