Cyanopeptolin CP1020

Details

• Internal ID: 8d34c07d-6a94-4d09-bb44-bd270a6ad713
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 4-[[15-(5-amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid
• InChI: InChI=1S/C51H73N9O13/c1-6-7-9-18-40(62)54-36(28-42(64)65)46(67)58-44-30(4)73-51(72)43(29(2)3)57-47(68)37(25-21-31-19-22-33(61)23-20-31)59(5)50(71)38(27-32-14-10-8-11-15-32)60-41(63)26-24-35(49(60)70)56-45(66)34(55-48(44)69)16-12-13-17-39(52)53/h8,10-11,14-15,19-20,22-23,29-30,34-38,41,43-44,61,63H,6-7,9,12-13,16-18,21,24-28H2,1-5H3,(H3,52,53)(H,54,62)(H,55,69)(H,56,66)(H,57,68)(H,58,67)(H,64,65)
• InChI Key: METOBSVFXVRQPC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₇₃N₉O₁₃
• Molecular Weight: 1020.20 g/mol
• Exact Mass: 1019.53278342 g/mol
• Topological Polar Surface Area (TPSA): 340.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.28
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 20

Synonyms

• CHEBI:213901
• 4-[[15-(5-amino-5-iminopentyl)-2-benzyl-21-hydroxy-5-[2-(4-hydroxyphenyl)ethyl]-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-propan-2-yl-10-oxa-1,4,7,14,17-pentazabicyclo[16.3.1]docosan-12-yl]amino]-3-(hexanoylamino)-4-oxobutanoic acid

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.5122	51.22%
Caco-2	-	0.8693	86.93%
Blood Brain Barrier	-	0.8500	85.00%
Human oral bioavailability	-	0.7857	78.57%
Subcellular localzation	Lysosomes	0.3459	34.59%
OATP2B1 inhibitior	-	0.7167	71.67%
OATP1B1 inhibitior	+	0.8095	80.95%
OATP1B3 inhibitior	+	0.9233	92.33%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8572	85.72%
BSEP inhibitior	+	0.9015	90.15%
P-glycoprotein inhibitior	+	0.7465	74.65%
P-glycoprotein substrate	+	0.8960	89.60%
CYP3A4 substrate	+	0.7347	73.47%
CYP2C9 substrate	-	0.5923	59.23%
CYP2D6 substrate	-	0.8558	85.58%
CYP3A4 inhibition	-	0.7962	79.62%
CYP2C9 inhibition	-	0.8004	80.04%
CYP2C19 inhibition	-	0.7523	75.23%
CYP2D6 inhibition	-	0.8569	85.69%
CYP1A2 inhibition	-	0.8470	84.70%
CYP2C8 inhibition	+	0.8081	80.81%
CYP inhibitory promiscuity	-	0.9710	97.10%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6390	63.90%
Eye corrosion	-	0.9839	98.39%
Eye irritation	-	0.9020	90.20%
Skin irritation	-	0.7719	77.19%
Skin corrosion	-	0.9196	91.96%
Ames mutagenesis	-	0.5300	53.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.3978	39.78%
Micronuclear	+	0.8900	89.00%
Hepatotoxicity	-	0.6000	60.00%
skin sensitisation	-	0.8488	84.88%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.8889	88.89%
Mitochondrial toxicity	+	0.9125	91.25%
Nephrotoxicity	-	0.8346	83.46%
Acute Oral Toxicity (c)	III	0.6047	60.47%
Estrogen receptor binding	+	0.8144	81.44%
Androgen receptor binding	+	0.7219	72.19%
Thyroid receptor binding	+	0.5682	56.82%
Glucocorticoid receptor binding	+	0.5521	55.21%
Aromatase binding	+	0.6262	62.62%
PPAR gamma	+	0.7893	78.93%
Honey bee toxicity	-	0.7050	70.50%
Biodegradation	-	0.8000	80.00%
Crustacea aquatic toxicity	-	0.5100	51.00%
Fish aquatic toxicity	+	0.9177	91.77%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.96%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.16%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	99.08%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	96.96%	83.82%
CHEMBL221	P23219	Cyclooxygenase-1	95.71%	90.17%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	94.41%	92.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.22%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.81%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.71%	95.56%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	92.76%	97.64%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.98%	86.33%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	91.58%	95.00%
CHEMBL236	P41143	Delta opioid receptor	91.14%	99.35%
CHEMBL4072	P07858	Cathepsin B	91.04%	93.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.75%	90.08%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.56%	97.14%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	90.34%	93.00%
CHEMBL3891	P07384	Calpain 1	90.14%	93.04%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.00%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.10%	93.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.78%	99.23%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.71%	90.71%
CHEMBL1949	P62937	Cyclophilin A	88.69%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.96%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	87.90%	95.93%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	87.58%	100.00%
CHEMBL3776	Q14790	Caspase-8	87.29%	97.06%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.22%	89.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.06%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	83.64%	96.47%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	83.62%	97.33%
CHEMBL2514	O95665	Neurotensin receptor 2	82.83%	100.00%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.35%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.30%	91.19%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	81.49%	90.93%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	80.90%	82.38%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	80.77%	82.86%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146682052
• LOTUS: LTS0017135
• wikiData: Q105162417