7,14,21-Trimethyl-4,11,18-tri(propan-2-yl)-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione

Details

• Internal ID: b2a7cddc-7ebb-4111-9e5e-c272da124e24
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 7,14,21-trimethyl-4,11,18-tri(propan-2-yl)-6,13,20-trioxa-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),19(22)-triene-2,9,16-trione
• InChI: InChI=1S/C27H42N6O6/c1-10(2)16-25-31-20(13(7)37-25)23(35)29-18(12(5)6)27-33-21(15(9)39-27)24(36)30-17(11(3)4)26-32-19(14(8)38-26)22(34)28-16/h10-21H,1-9H3,(H,28,34)(H,29,35)(H,30,36)
• InChI Key: MIDTUAMKJJDHAR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₂N₆O₆
• Molecular Weight: 546.70 g/mol
• Exact Mass: 546.31658308 g/mol
• Topological Polar Surface Area (TPSA): 152.00 Ų
• XlogP: 2.80
• Atomic LogP (AlogP): 0.98
• H-Bond Acceptor: 9
• H-Bond Donor: 3
• Rotatable Bonds: 3

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9492	94.92%
Caco-2	-	0.7494	74.94%
Blood Brain Barrier	-	0.5000	50.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.6132	61.32%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9270	92.70%
OATP1B3 inhibitior	+	0.9432	94.32%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	-	0.6976	69.76%
P-glycoprotein inhibitior	-	0.4725	47.25%
P-glycoprotein substrate	-	0.8368	83.68%
CYP3A4 substrate	-	0.6272	62.72%
CYP2C9 substrate	+	0.5969	59.69%
CYP2D6 substrate	-	0.8768	87.68%
CYP3A4 inhibition	-	0.9834	98.34%
CYP2C9 inhibition	-	0.9310	93.10%
CYP2C19 inhibition	-	0.9360	93.60%
CYP2D6 inhibition	-	0.9241	92.41%
CYP1A2 inhibition	-	0.8672	86.72%
CYP2C8 inhibition	-	0.9735	97.35%
CYP inhibitory promiscuity	-	0.9791	97.91%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8043	80.43%
Carcinogenicity (trinary)	Non-required	0.6313	63.13%
Eye corrosion	-	0.9650	96.50%
Eye irritation	-	0.8867	88.67%
Skin irritation	-	0.7803	78.03%
Skin corrosion	-	0.9292	92.92%
Ames mutagenesis	-	0.5500	55.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.7748	77.48%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	+	0.5408	54.08%
skin sensitisation	-	0.8867	88.67%
Respiratory toxicity	+	0.5111	51.11%
Reproductive toxicity	-	0.5333	53.33%
Mitochondrial toxicity	+	0.5375	53.75%
Nephrotoxicity	+	0.5433	54.33%
Acute Oral Toxicity (c)	III	0.5373	53.73%
Estrogen receptor binding	+	0.7332	73.32%
Androgen receptor binding	+	0.6017	60.17%
Thyroid receptor binding	+	0.6102	61.02%
Glucocorticoid receptor binding	-	0.4790	47.90%
Aromatase binding	+	0.5221	52.21%
PPAR gamma	-	0.5085	50.85%
Honey bee toxicity	-	0.8617	86.17%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	-	0.5800	58.00%
Fish aquatic toxicity	-	0.8368	83.68%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5103	Q969S8	Histone deacetylase 10	90.97%	90.08%
CHEMBL2581	P07339	Cathepsin D	89.21%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.52%	95.56%
CHEMBL1949	P62937	Cyclophilin A	84.69%	98.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.27%	99.23%
CHEMBL2424504	P29375	Lysine-specific demethylase 5A	83.40%	99.23%
CHEMBL1937	Q92769	Histone deacetylase 2	82.06%	94.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	81.22%	88.56%
CHEMBL3401	O75469	Pregnane X receptor	81.02%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.85%	96.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.38%	89.34%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 20296834
• LOTUS: LTS0119806
• wikiData: Q104171715