(3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone

Details

• Internal ID: a2e10175-4a1b-421f-9d2c-215ae37446b3
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: (3S,6S,9R,15S,18S,21S,24S)-3,15,21-tris[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-18-[(1S)-1-(2-methylbut-3-en-2-yloxy)ethyl]-1,4,7,13,16,19,22-heptazatricyclo[22.3.0.09,13]heptacosane-2,5,8,14,17,20,23-heptone
• InChI: InChI=1S/C43H73N7O8/c1-13-24(6)31-38(53)46-33(26(8)15-3)41(56)49-22-18-21-30(49)37(52)45-32(25(7)14-2)39(54)48-35(28(10)58-43(11,12)17-5)40(55)47-34(27(9)16-4)42(57)50-23-19-20-29(50)36(51)44-31/h17,24-35H,5,13-16,18-23H2,1-4,6-12H3,(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,54)/t24-,25+,26+,27+,28-,29+,30-,31-,32-,33-,34-,35-/m0/s1
• InChI Key: RIMDKZLFKQEDBI-UJLNGZMJSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₃H₇₃N₇O₈
• Molecular Weight: 816.10 g/mol
• Exact Mass: 815.55206231 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 5.30
• Atomic LogP (AlogP): 2.96
• H-Bond Acceptor: 8
• H-Bond Donor: 5
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8011	80.11%
Caco-2	-	0.8454	84.54%
Blood Brain Barrier	-	0.5500	55.00%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.5589	55.89%
OATP2B1 inhibitior	-	0.7192	71.92%
OATP1B1 inhibitior	+	0.8721	87.21%
OATP1B3 inhibitior	+	0.9291	92.91%
MATE1 inhibitior	-	1.0000	100.00%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9686	96.86%
P-glycoprotein inhibitior	+	0.7543	75.43%
P-glycoprotein substrate	+	0.5000	50.00%
CYP3A4 substrate	+	0.5848	58.48%
CYP2C9 substrate	-	0.8032	80.32%
CYP2D6 substrate	-	0.8430	84.30%
CYP3A4 inhibition	-	0.7609	76.09%
CYP2C9 inhibition	-	0.8769	87.69%
CYP2C19 inhibition	-	0.8357	83.57%
CYP2D6 inhibition	-	0.8784	87.84%
CYP1A2 inhibition	-	0.8857	88.57%
CYP2C8 inhibition	-	0.8072	80.72%
CYP inhibitory promiscuity	-	0.9342	93.42%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5397	53.97%
Eye corrosion	-	0.9851	98.51%
Eye irritation	-	0.9043	90.43%
Skin irritation	-	0.7623	76.23%
Skin corrosion	-	0.9063	90.63%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.4830	48.30%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.5375	53.75%
skin sensitisation	-	0.8618	86.18%
Respiratory toxicity	+	0.5667	56.67%
Reproductive toxicity	+	0.7556	75.56%
Mitochondrial toxicity	+	0.7625	76.25%
Nephrotoxicity	+	0.6638	66.38%
Acute Oral Toxicity (c)	III	0.6387	63.87%
Estrogen receptor binding	+	0.7883	78.83%
Androgen receptor binding	+	0.6932	69.32%
Thyroid receptor binding	+	0.5487	54.87%
Glucocorticoid receptor binding	+	0.6264	62.64%
Aromatase binding	+	0.6763	67.63%
PPAR gamma	+	0.7446	74.46%
Honey bee toxicity	-	0.7633	76.33%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5900	59.00%
Fish aquatic toxicity	+	0.8980	89.80%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.02%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.61%	97.25%
CHEMBL1902	P62942	FK506-binding protein 1A	96.81%	97.05%
CHEMBL333	P08253	Matrix metalloproteinase-2	96.05%	96.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.85%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	94.75%	94.75%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.38%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.93%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.71%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.56%	95.89%
CHEMBL3524	P56524	Histone deacetylase 4	91.07%	92.97%
CHEMBL5203	P33316	dUTP pyrophosphatase	90.60%	99.18%
CHEMBL4588	P22894	Matrix metalloproteinase 8	90.59%	94.66%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	89.47%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.19%	95.56%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	88.28%	82.38%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	88.02%	97.47%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	86.56%	91.03%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	86.28%	90.93%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	85.89%	97.50%
CHEMBL220	P22303	Acetylcholinesterase	85.87%	94.45%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.14%	93.03%
CHEMBL321	P14780	Matrix metalloproteinase 9	84.02%	92.12%
CHEMBL2443	P49862	Kallikrein 7	83.57%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	83.30%	97.79%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.61%	93.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.47%	90.71%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.22%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.21%	100.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	82.02%	97.64%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.62%	91.11%
CHEMBL3837	P07711	Cathepsin L	81.60%	96.61%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.41%	97.14%
CHEMBL217	P14416	Dopamine D2 receptor	80.99%	95.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.92%	93.04%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.12%	92.88%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163045727
• LOTUS: LTS0095404
• wikiData: Q105236980