cyclo[D-OIle-N(Me)Phe-D-OIle-N(Me)Phe-D-OIle-N(Me)Phe]

Details

• Internal ID: 53a6d98e-87b1-4c91-98c4-c66f95d2c0f6
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: (3S,6R,9S,12R,15S,18R)-3,9,15-tribenzyl-6,12,18-tris[(2R)-butan-2-yl]-4,10,16-trimethyl-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C48H63N3O9/c1-10-31(4)40-43(52)49(7)38(29-35-24-18-14-19-25-35)47(56)59-42(33(6)12-3)45(54)51(9)39(30-36-26-20-15-21-27-36)48(57)60-41(32(5)11-2)44(53)50(8)37(46(55)58-40)28-34-22-16-13-17-23-34/h13-27,31-33,37-42H,10-12,28-30H2,1-9H3/t31-,32-,33-,37+,38+,39+,40-,41-,42-/m1/s1
• InChI Key: SUYIKDSCLNTKHW-FEINXOJGSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₆₃N₃O₉
• Molecular Weight: 826.00 g/mol
• Exact Mass: 825.45643060 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: 9.50
• Atomic LogP (AlogP): 6.08
• H-Bond Acceptor: 9
• H-Bond Donor: 0
• Rotatable Bonds: 12

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8752	87.52%
Caco-2	-	0.7588	75.88%
Blood Brain Barrier	+	0.7500	75.00%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.3845	38.45%
OATP2B1 inhibitior	+	0.5779	57.79%
OATP1B1 inhibitior	+	0.8844	88.44%
OATP1B3 inhibitior	+	0.9305	93.05%
MATE1 inhibitior	-	0.9600	96.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9877	98.77%
P-glycoprotein inhibitior	+	0.8620	86.20%
P-glycoprotein substrate	-	0.7479	74.79%
CYP3A4 substrate	-	0.5295	52.95%
CYP2C9 substrate	-	0.6039	60.39%
CYP2D6 substrate	-	0.8462	84.62%
CYP3A4 inhibition	-	0.6831	68.31%
CYP2C9 inhibition	-	0.7576	75.76%
CYP2C19 inhibition	-	0.7442	74.42%
CYP2D6 inhibition	-	0.9445	94.45%
CYP1A2 inhibition	-	0.8896	88.96%
CYP2C8 inhibition	-	0.9448	94.48%
CYP inhibitory promiscuity	-	0.8485	84.85%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.7707	77.07%
Carcinogenicity (trinary)	Non-required	0.5799	57.99%
Eye corrosion	-	0.9923	99.23%
Eye irritation	-	0.9222	92.22%
Skin irritation	-	0.7762	77.62%
Skin corrosion	-	0.9483	94.83%
Ames mutagenesis	-	0.5900	59.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.8568	85.68%
Micronuclear	+	0.6700	67.00%
Hepatotoxicity	+	0.7000	70.00%
skin sensitisation	-	0.9003	90.03%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.7667	76.67%
Mitochondrial toxicity	+	0.8087	80.87%
Nephrotoxicity	-	0.6066	60.66%
Acute Oral Toxicity (c)	III	0.7093	70.93%
Estrogen receptor binding	+	0.7250	72.50%
Androgen receptor binding	+	0.7010	70.10%
Thyroid receptor binding	+	0.5445	54.45%
Glucocorticoid receptor binding	+	0.7391	73.91%
Aromatase binding	+	0.5382	53.82%
PPAR gamma	+	0.7448	74.48%
Honey bee toxicity	-	0.9151	91.51%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5300	53.00%
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	98.40%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.60%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.16%	95.56%
CHEMBL221	P23219	Cyclooxygenase-1	90.04%	90.17%
CHEMBL2265	P23141	Acyl coenzyme A:cholesterol acyltransferase	86.92%	85.94%
CHEMBL3401	O75469	Pregnane X receptor	83.38%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.60%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.94%	85.14%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.74%	97.25%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.03%	93.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11061829
• LOTUS: LTS0048497
• wikiData: Q105261661