2-[(3S,6R,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide

Details

• Internal ID: 514665e2-39d1-4157-abfe-b00228b4b1ce
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
• IUPAC Name: 2-[(3S,6R,9S,15S,18S,21S,24S)-6-[(2S)-butan-2-yl]-18-[(2R)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-21-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-2,5,8,14,17,20,23-heptaoxo-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosan-3-yl]acetamide
• InChI: InChI=1S/C49H68N8O10/c1-7-29(5)41-46(63)52-36(26-31-13-17-33(58)18-14-31)48(65)57-23-10-12-39(57)45(62)55-42(30(6)8-2)47(64)53-37(27-40(50)59)49(66)56-22-9-11-38(56)44(61)51-35(43(60)54-41)25-32-15-19-34(20-16-32)67-24-21-28(3)4/h13-21,29-30,35-39,41-42,58H,7-12,22-27H2,1-6H3,(H2,50,59)(H,51,61)(H,52,63)(H,53,64)(H,54,60)(H,55,62)/t29-,30+,35+,36+,37+,38+,39+,41+,42-/m1/s1
• InChI Key: KCXFJZKOPZXTOR-KUFDJQLFSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₆₈N₈O₁₀
• Molecular Weight: 929.10 g/mol
• Exact Mass: 928.50584040 g/mol
• Topological Polar Surface Area (TPSA): 259.00 Ų
• XlogP: 4.30
• Atomic LogP (AlogP): 1.91
• H-Bond Acceptor: 10
• H-Bond Donor: 7
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9656	96.56%
Caco-2	-	0.8651	86.51%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.6592	65.92%
OATP2B1 inhibitior	-	0.5689	56.89%
OATP1B1 inhibitior	+	0.8617	86.17%
OATP1B3 inhibitior	+	0.9288	92.88%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.7817	78.17%
BSEP inhibitior	+	0.9898	98.98%
P-glycoprotein inhibitior	+	0.7672	76.72%
P-glycoprotein substrate	+	0.8186	81.86%
CYP3A4 substrate	+	0.6881	68.81%
CYP2C9 substrate	-	0.7883	78.83%
CYP2D6 substrate	-	0.7821	78.21%
CYP3A4 inhibition	-	0.7556	75.56%
CYP2C9 inhibition	-	0.8397	83.97%
CYP2C19 inhibition	-	0.7678	76.78%
CYP2D6 inhibition	-	0.8724	87.24%
CYP1A2 inhibition	-	0.9242	92.42%
CYP2C8 inhibition	+	0.6565	65.65%
CYP inhibitory promiscuity	-	0.8573	85.73%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5827	58.27%
Eye corrosion	-	0.9878	98.78%
Eye irritation	-	0.9099	90.99%
Skin irritation	-	0.7697	76.97%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.6500	65.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3741	37.41%
Micronuclear	+	0.8500	85.00%
Hepatotoxicity	+	0.5177	51.77%
skin sensitisation	-	0.8778	87.78%
Respiratory toxicity	+	0.8556	85.56%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9500	95.00%
Nephrotoxicity	+	0.5578	55.78%
Acute Oral Toxicity (c)	III	0.6161	61.61%
Estrogen receptor binding	+	0.8321	83.21%
Androgen receptor binding	+	0.7612	76.12%
Thyroid receptor binding	+	0.5760	57.60%
Glucocorticoid receptor binding	-	0.4727	47.27%
Aromatase binding	+	0.6189	61.89%
PPAR gamma	+	0.7788	77.88%
Honey bee toxicity	-	0.7947	79.47%
Biodegradation	-	0.7750	77.50%
Crustacea aquatic toxicity	-	0.6800	68.00%
Fish aquatic toxicity	+	0.9838	98.38%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.47%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	99.21%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.83%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.67%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	97.43%	95.89%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.17%	90.08%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	94.03%	82.38%
CHEMBL4208	P20618	Proteasome component C5	93.95%	90.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.36%	93.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.02%	95.56%
CHEMBL3437	Q16853	Amine oxidase, copper containing	90.88%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.63%	99.17%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	89.09%	96.69%
CHEMBL5203	P33316	dUTP pyrophosphatase	88.91%	99.18%
CHEMBL2243	O00519	Anandamide amidohydrolase	88.78%	97.53%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	87.11%	97.64%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	87.09%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.68%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.09%	86.33%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	84.79%	94.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.67%	95.89%
CHEMBL284	P27487	Dipeptidyl peptidase IV	84.16%	95.69%
CHEMBL4616	Q92847	Ghrelin receptor	83.14%	92.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.54%	97.25%
CHEMBL2535	P11166	Glucose transporter	82.29%	98.75%
CHEMBL1801	P00747	Plasminogen	82.19%	92.44%
CHEMBL226	P30542	Adenosine A1 receptor	81.43%	95.93%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.55%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163104696
• LOTUS: LTS0033122
• wikiData: Q105138992