cyclo[DL-OVal-DL-N(Me)Phe-DL-OVal-DL-N(Me)Val-DL-OVal-DL-N(Me)Tyr]

Details

• Internal ID: 92d91d20-0508-4ada-b167-7b19e998d219
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 3-benzyl-9-[(4-hydroxyphenyl)methyl]-4,10,16-trimethyl-6,12,15,18-tetra(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
• InChI: InChI=1S/C41H57N3O10/c1-23(2)32-41(51)54-34(25(5)6)37(47)43(10)31(22-28-17-19-29(45)20-18-28)40(50)52-33(24(3)4)36(46)42(9)30(21-27-15-13-12-14-16-27)39(49)53-35(26(7)8)38(48)44(32)11/h12-20,23-26,30-35,45H,21-22H2,1-11H3
• InChI Key: PFVOZEAOIDHCCR-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₅₇N₃O₁₀
• Molecular Weight: 751.90 g/mol
• Exact Mass: 751.40439502 g/mol
• Topological Polar Surface Area (TPSA): 160.00 Ų
• XlogP: 7.40
• Atomic LogP (AlogP): 4.03
• H-Bond Acceptor: 10
• H-Bond Donor: 1
• Rotatable Bonds: 8

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.7212	72.12%
Caco-2	-	0.7718	77.18%
Blood Brain Barrier	-	0.5250	52.50%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Mitochondria	0.5922	59.22%
OATP2B1 inhibitior	+	0.5728	57.28%
OATP1B1 inhibitior	+	0.8380	83.80%
OATP1B3 inhibitior	+	0.9177	91.77%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	+	0.9486	94.86%
P-glycoprotein inhibitior	+	0.8340	83.40%
P-glycoprotein substrate	+	0.5141	51.41%
CYP3A4 substrate	+	0.5574	55.74%
CYP2C9 substrate	-	0.6025	60.25%
CYP2D6 substrate	-	0.8270	82.70%
CYP3A4 inhibition	-	0.7793	77.93%
CYP2C9 inhibition	-	0.8707	87.07%
CYP2C19 inhibition	-	0.8426	84.26%
CYP2D6 inhibition	-	0.9299	92.99%
CYP1A2 inhibition	-	0.8968	89.68%
CYP2C8 inhibition	-	0.7893	78.93%
CYP inhibitory promiscuity	-	0.9268	92.68%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.7707	77.07%
Carcinogenicity (trinary)	Non-required	0.6199	61.99%
Eye corrosion	-	0.9925	99.25%
Eye irritation	-	0.9261	92.61%
Skin irritation	-	0.7987	79.87%
Skin corrosion	-	0.9520	95.20%
Ames mutagenesis	-	0.6108	61.08%
Human Ether-a-go-go-Related Gene inhibition	-	0.4432	44.32%
Micronuclear	+	0.7300	73.00%
Hepatotoxicity	+	0.6428	64.28%
skin sensitisation	-	0.9079	90.79%
Respiratory toxicity	+	0.6444	64.44%
Reproductive toxicity	+	0.7222	72.22%
Mitochondrial toxicity	+	0.8212	82.12%
Nephrotoxicity	-	0.7494	74.94%
Acute Oral Toxicity (c)	III	0.7414	74.14%
Estrogen receptor binding	+	0.7356	73.56%
Androgen receptor binding	+	0.7203	72.03%
Thyroid receptor binding	+	0.5523	55.23%
Glucocorticoid receptor binding	+	0.7460	74.60%
Aromatase binding	+	0.5537	55.37%
PPAR gamma	+	0.7473	74.73%
Honey bee toxicity	-	0.8918	89.18%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.8601	86.01%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.33%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.31%	96.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.89%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.29%	85.14%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.38%	95.89%
CHEMBL3891	P07384	Calpain 1	83.42%	93.04%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	82.76%	94.45%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.48%	93.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.90%	97.25%
CHEMBL3401	O75469	Pregnane X receptor	80.82%	94.73%
CHEMBL1978	P11511	Cytochrome P450 19A1	80.55%	91.76%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.43%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 76193037
• LOTUS: LTS0034828
• wikiData: Q104194624