7-Hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-10-oxa-1,4-diazabicyclo[10.4.0]hexadecane-2,5,11-trione

Details

• Internal ID: c180da17-51ae-4459-a9fd-5617121753ce
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 7-hydroxy-9-(7-hydroxyoctan-2-yl)-6-methyl-3-[[4-(3-methylbut-2-enoxy)phenyl]methyl]-10-oxa-1,4-diazabicyclo[10.4.0]hexadecane-2,5,11-trione
• SMILES (Canonical): CC1C(CC(OC(=O)C2CCCCN2C(=O)C(NC1=O)CC3=CC=C(C=C3)OCC=C(C)C)C(C)CCCCC(C)O)O
• SMILES (Isomeric): CC1C(CC(OC(=O)C2CCCCN2C(=O)C(NC1=O)CC3=CC=C(C=C3)OCC=C(C)C)C(C)CCCCC(C)O)O
• InChI: InChI=1S/C34H52N2O7/c1-22(2)17-19-42-27-15-13-26(14-16-27)20-28-33(40)36-18-9-8-12-29(36)34(41)43-31(21-30(38)25(5)32(39)35-28)23(3)10-6-7-11-24(4)37/h13-17,23-25,28-31,37-38H,6-12,18-21H2,1-5H3,(H,35,39)
• InChI Key: ZEPBFVDNQHEQEH-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₅₂N₂O₇
• Molecular Weight: 600.80 g/mol
• Exact Mass: 600.37745200 g/mol
• Topological Polar Surface Area (TPSA): 125.00 Ų
• XlogP: 5.60
• Atomic LogP (AlogP): 4.33
• H-Bond Acceptor: 7
• H-Bond Donor: 3
• Rotatable Bonds: 11

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8397	83.97%
Caco-2	-	0.7887	78.87%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.6687	66.87%
OATP2B1 inhibitior	-	0.8543	85.43%
OATP1B1 inhibitior	+	0.8649	86.49%
OATP1B3 inhibitior	+	0.9101	91.01%
MATE1 inhibitior	-	0.8400	84.00%
OCT2 inhibitior	-	0.9500	95.00%
BSEP inhibitior	+	0.9694	96.94%
P-glycoprotein inhibitior	+	0.7751	77.51%
P-glycoprotein substrate	+	0.8141	81.41%
CYP3A4 substrate	+	0.7177	71.77%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.7564	75.64%
CYP3A4 inhibition	+	0.5625	56.25%
CYP2C9 inhibition	-	0.8706	87.06%
CYP2C19 inhibition	-	0.7787	77.87%
CYP2D6 inhibition	-	0.9141	91.41%
CYP1A2 inhibition	-	0.8375	83.75%
CYP2C8 inhibition	+	0.5237	52.37%
CYP inhibitory promiscuity	-	0.7487	74.87%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9800	98.00%
Carcinogenicity (trinary)	Non-required	0.5440	54.40%
Eye corrosion	-	0.9888	98.88%
Eye irritation	-	0.9474	94.74%
Skin irritation	-	0.7692	76.92%
Skin corrosion	-	0.9357	93.57%
Ames mutagenesis	-	0.6578	65.78%
Human Ether-a-go-go-Related Gene inhibition	-	0.4655	46.55%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.6252	62.52%
skin sensitisation	-	0.8775	87.75%
Respiratory toxicity	+	0.8444	84.44%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.5512	55.12%
Acute Oral Toxicity (c)	III	0.6760	67.60%
Estrogen receptor binding	+	0.7601	76.01%
Androgen receptor binding	+	0.7445	74.45%
Thyroid receptor binding	-	0.5398	53.98%
Glucocorticoid receptor binding	+	0.6694	66.94%
Aromatase binding	+	0.5185	51.85%
PPAR gamma	+	0.6570	65.70%
Honey bee toxicity	-	0.7475	74.75%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6700	67.00%
Fish aquatic toxicity	+	0.9551	95.51%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.78%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.89%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.62%	97.25%
CHEMBL5608	Q16288	NT-3 growth factor receptor	96.55%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.13%	97.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.67%	85.14%
CHEMBL5103	Q969S8	Histone deacetylase 10	94.52%	90.08%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	92.27%	93.00%
CHEMBL1902	P62942	FK506-binding protein 1A	91.79%	97.05%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.85%	95.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	90.50%	92.88%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	89.77%	97.64%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	89.75%	82.38%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.58%	100.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.98%	91.71%
CHEMBL3401	O75469	Pregnane X receptor	87.31%	94.73%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL333	P08253	Matrix metalloproteinase-2	86.18%	96.31%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.11%	94.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.50%	95.50%
CHEMBL5203	P33316	dUTP pyrophosphatase	85.44%	99.18%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.73%	99.17%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	83.48%	96.25%
CHEMBL325	Q13547	Histone deacetylase 1	83.12%	95.92%
CHEMBL3437	Q16853	Amine oxidase, copper containing	82.80%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.26%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.99%	89.00%
CHEMBL4616	Q92847	Ghrelin receptor	81.98%	92.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.18%	95.83%
CHEMBL5957	P21589	5'-nucleotidase	80.55%	97.78%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.51%	94.66%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	80.16%	93.03%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 85384578
• LOTUS: LTS0148002
• wikiData: Q104202337