Cyanopeptolin 1063

Details

• Internal ID: e1be399d-455b-4d54-9aec-e419c406b01d
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 2-[(2-acetamido-4-methylpentanoyl)amino]-N-[2,8-di(butan-2-yl)-21-hydroxy-5,15-bis[(4-hydroxyphenyl)methyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]pentanediamide
• InChI: InChI=1S/C53H77N9O14/c1-10-28(5)43-53(75)76-30(7)44(60-46(68)36(20-22-41(54)66)56-47(69)38(24-27(3)4)55-31(8)63)50(72)58-39(25-32-12-16-34(64)17-13-32)48(70)57-37-21-23-42(67)62(51(37)73)45(29(6)11-2)52(74)61(9)40(49(71)59-43)26-33-14-18-35(65)19-15-33/h12-19,27-30,36-40,42-45,64-65,67H,10-11,20-26H2,1-9H3,(H2,54,66)(H,55,63)(H,56,69)(H,57,70)(H,58,72)(H,59,71)(H,60,68)
• InChI Key: BPRXDBUQWPHHSG-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₃H₇₇N₉O₁₄
• Molecular Weight: 1064.20 g/mol
• Exact Mass: 1063.55899816 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: 3.20
• Atomic LogP (AlogP): 0.30
• H-Bond Acceptor: 14
• H-Bond Donor: 10
• Rotatable Bonds: 18

Synonyms

• DTXSID501046747

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6431	64.31%
Caco-2	-	0.8689	86.89%
Blood Brain Barrier	-	0.9500	95.00%
Human oral bioavailability	-	0.5571	55.71%
Subcellular localzation	Lysosomes	0.3670	36.70%
OATP2B1 inhibitior	-	0.7187	71.87%
OATP1B1 inhibitior	+	0.8234	82.34%
OATP1B3 inhibitior	+	0.9264	92.64%
MATE1 inhibitior	-	0.7800	78.00%
OCT2 inhibitior	-	0.9140	91.40%
BSEP inhibitior	+	0.8945	89.45%
P-glycoprotein inhibitior	+	0.7439	74.39%
P-glycoprotein substrate	+	0.9128	91.28%
CYP3A4 substrate	+	0.7367	73.67%
CYP2C9 substrate	-	0.7984	79.84%
CYP2D6 substrate	-	0.8442	84.42%
CYP3A4 inhibition	-	0.6708	67.08%
CYP2C9 inhibition	-	0.8793	87.93%
CYP2C19 inhibition	-	0.8422	84.22%
CYP2D6 inhibition	-	0.8774	87.74%
CYP1A2 inhibition	-	0.8842	88.42%
CYP2C8 inhibition	+	0.7348	73.48%
CYP inhibitory promiscuity	-	0.9714	97.14%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.8900	89.00%
Carcinogenicity (trinary)	Non-required	0.6002	60.02%
Eye corrosion	-	0.9889	98.89%
Eye irritation	-	0.9012	90.12%
Skin irritation	-	0.7935	79.35%
Skin corrosion	-	0.9238	92.38%
Ames mutagenesis	-	0.5454	54.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3681	36.81%
Micronuclear	+	0.9000	90.00%
Hepatotoxicity	-	0.5625	56.25%
skin sensitisation	-	0.8868	88.68%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9000	90.00%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6049	60.49%
Acute Oral Toxicity (c)	III	0.6573	65.73%
Estrogen receptor binding	+	0.8146	81.46%
Androgen receptor binding	+	0.7133	71.33%
Thyroid receptor binding	+	0.5935	59.35%
Glucocorticoid receptor binding	+	0.5904	59.04%
Aromatase binding	+	0.6471	64.71%
PPAR gamma	+	0.8277	82.77%
Honey bee toxicity	-	0.6922	69.22%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5300	53.00%
Fish aquatic toxicity	+	0.8110	81.10%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.87%	98.95%
CHEMBL3837	P07711	Cathepsin L	99.77%	96.61%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.98%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	97.99%	83.82%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.86%	90.08%
CHEMBL3359	P21462	Formyl peptide receptor 1	96.55%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.41%	94.45%
CHEMBL2094135	Q96BI3	Gamma-secretase	96.33%	98.05%
CHEMBL4072	P07858	Cathepsin B	95.82%	93.67%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	95.35%	83.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.31%	97.09%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	94.79%	93.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.61%	91.11%
CHEMBL259	P32245	Melanocortin receptor 4	94.04%	95.38%
CHEMBL255	P29275	Adenosine A2b receptor	93.20%	98.59%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.19%	99.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.89%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.38%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.99%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.08%	89.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.00%	97.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.85%	95.56%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	88.73%	85.00%
CHEMBL221	P23219	Cyclooxygenase-1	88.52%	90.17%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.38%	96.38%
CHEMBL2514	O95665	Neurotensin receptor 2	88.12%	100.00%
CHEMBL1801	P00747	Plasminogen	88.01%	92.44%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.55%	90.71%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.46%	89.50%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	87.46%	93.10%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.32%	97.25%
CHEMBL4227	P25090	Lipoxin A4 receptor	86.20%	100.00%
CHEMBL1949	P62937	Cyclophilin A	86.17%	98.57%
CHEMBL340	P08684	Cytochrome P450 3A4	85.36%	91.19%
CHEMBL226	P30542	Adenosine A1 receptor	84.70%	95.93%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.30%	96.90%
CHEMBL206	P03372	Estrogen receptor alpha	82.23%	97.64%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	81.11%	95.00%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	80.51%	88.42%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	80.32%	90.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146683913
• LOTUS: LTS0194464
• wikiData: Q104203164