deamino-hLeu-DL-xiThr(1)-DL-Ala-DL-Tyr-DL-Leu-DL-Leu-DL-Leu-DL-Ala-(1)

Details

• Internal ID: f98b0919-7470-4f45-960f-841d2d0994e5
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: N-[15-[(4-hydroxyphenyl)methyl]-3,18,22-trimethyl-6,9,12-tris(2-methylpropyl)-2,5,8,11,14,17,20-heptaoxo-1-oxa-4,7,10,13,16,19-hexazacyclodocos-21-yl]-5-methylhexanamide
• SMILES (Canonical): CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(C)C)CC(C)C)CC(C)C)CC2=CC=C(C=C2)O)C)NC(=O)CCCC(C)C
• SMILES (Isomeric): CC1C(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O1)C)CC(C)C)CC(C)C)CC(C)C)CC2=CC=C(C=C2)O)C)NC(=O)CCCC(C)C
• InChI: InChI=1S/C44H71N7O10/c1-23(2)13-12-14-36(53)51-37-29(11)61-44(60)28(10)46-39(55)32(19-24(3)4)48-40(56)33(20-25(5)6)49-41(57)34(21-26(7)8)50-42(58)35(22-30-15-17-31(52)18-16-30)47-38(54)27(9)45-43(37)59/h15-18,23-29,32-35,37,52H,12-14,19-22H2,1-11H3,(H,45,59)(H,46,55)(H,47,54)(H,48,56)(H,49,57)(H,50,58)(H,51,53)
• InChI Key: LOIWNEIAXNHIHO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₁N₇O₁₀
• Molecular Weight: 858.10 g/mol
• Exact Mass: 857.52624149 g/mol
• Topological Polar Surface Area (TPSA): 250.00 Ų
• XlogP: 5.50
• Atomic LogP (AlogP): 2.28
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 13

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.6735	67.35%
Caco-2	-	0.8653	86.53%
Blood Brain Barrier	-	0.8750	87.50%
Human oral bioavailability	-	0.6286	62.86%
Subcellular localzation	Mitochondria	0.5608	56.08%
OATP2B1 inhibitior	+	0.5665	56.65%
OATP1B1 inhibitior	+	0.8109	81.09%
OATP1B3 inhibitior	+	0.9063	90.63%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8890	88.90%
BSEP inhibitior	+	0.9363	93.63%
P-glycoprotein inhibitior	+	0.7568	75.68%
P-glycoprotein substrate	+	0.8437	84.37%
CYP3A4 substrate	+	0.6455	64.55%
CYP2C9 substrate	-	0.7948	79.48%
CYP2D6 substrate	-	0.8315	83.15%
CYP3A4 inhibition	-	0.6635	66.35%
CYP2C9 inhibition	-	0.8969	89.69%
CYP2C19 inhibition	-	0.9001	90.01%
CYP2D6 inhibition	-	0.9392	93.92%
CYP1A2 inhibition	-	0.9334	93.34%
CYP2C8 inhibition	+	0.6041	60.41%
CYP inhibitory promiscuity	-	0.9330	93.30%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8911	89.11%
Carcinogenicity (trinary)	Non-required	0.6560	65.60%
Eye corrosion	-	0.9910	99.10%
Eye irritation	-	0.9095	90.95%
Skin irritation	-	0.7927	79.27%
Skin corrosion	-	0.9313	93.13%
Ames mutagenesis	-	0.6470	64.70%
Human Ether-a-go-go-Related Gene inhibition	-	0.4072	40.72%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8695	86.95%
Respiratory toxicity	+	0.7333	73.33%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.8250	82.50%
Nephrotoxicity	-	0.6628	66.28%
Acute Oral Toxicity (c)	III	0.6622	66.22%
Estrogen receptor binding	+	0.8007	80.07%
Androgen receptor binding	+	0.6932	69.32%
Thyroid receptor binding	+	0.5502	55.02%
Glucocorticoid receptor binding	+	0.6585	65.85%
Aromatase binding	+	0.6372	63.72%
PPAR gamma	+	0.7658	76.58%
Honey bee toxicity	-	0.8417	84.17%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.7461	74.61%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	98.50%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.18%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.25%	99.17%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	94.80%	93.10%
CHEMBL2179	P04062	Beta-glucocerebrosidase	91.93%	85.31%
CHEMBL3401	O75469	Pregnane X receptor	91.29%	94.73%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.08%	90.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.56%	96.09%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.53%	90.93%
CHEMBL5103	Q969S8	Histone deacetylase 10	88.53%	90.08%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.92%	94.80%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.82%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.47%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	86.35%	85.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.68%	97.25%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	85.40%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	85.19%	100.00%
CHEMBL2535	P11166	Glucose transporter	83.42%	98.75%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.61%	89.67%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.20%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.90%	93.56%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	80.19%	92.88%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	80.09%	83.10%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162989537
• LOTUS: LTS0202548
• wikiData: Q104171160