Cyanopeptolin CP962

Details

• Internal ID: e471e62c-d9e7-4168-9da3-c53fd905238e
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Depsipeptides > Cyclic depsipeptides
• IUPAC Name: 4-[[2-benzyl-15-[3-(diaminomethylideneamino)propyl]-21-hydroxy-5-[(4-hydroxyphenyl)methyl]-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-(butanoylamino)-4-oxobutanoic acid
• InChI: InChI=1S/C47H66N10O13/c1-6-11-35(59)51-32(24-37(61)62)41(64)55-39-26(4)70-46(69)38(25(2)3)54-42(65)33(22-28-15-17-29(58)18-16-28)56(5)45(68)34(23-27-12-8-7-9-13-27)57-36(60)20-19-31(44(57)67)53-40(63)30(52-43(39)66)14-10-21-50-47(48)49/h7-9,12-13,15-18,25-26,30-34,36,38-39,58,60H,6,10-11,14,19-24H2,1-5H3,(H,51,59)(H,52,66)(H,53,63)(H,54,65)(H,55,64)(H,61,62)(H4,48,49,50)
• InChI Key: MLBXACTYSJSPGO-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₇H₆₆N₁₀O₁₃
• Molecular Weight: 979.10 g/mol
• Exact Mass: 978.48108220 g/mol
• Topological Polar Surface Area (TPSA): 355.00 Ų
• XlogP: 0.70
• Atomic LogP (AlogP): -1.33
• H-Bond Acceptor: 13
• H-Bond Donor: 10
• Rotatable Bonds: 16

Synonyms

• DTXSID401334894

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.6828	68.28%
Caco-2	-	0.8725	87.25%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7143	71.43%
Subcellular localzation	Lysosomes	0.4830	48.30%
OATP2B1 inhibitior	-	0.7143	71.43%
OATP1B1 inhibitior	+	0.8037	80.37%
OATP1B3 inhibitior	+	0.9239	92.39%
MATE1 inhibitior	-	0.7600	76.00%
OCT2 inhibitior	-	0.8000	80.00%
BSEP inhibitior	+	0.9121	91.21%
P-glycoprotein inhibitior	+	0.7469	74.69%
P-glycoprotein substrate	+	0.8944	89.44%
CYP3A4 substrate	+	0.7340	73.40%
CYP2C9 substrate	-	0.5923	59.23%
CYP2D6 substrate	-	0.8510	85.10%
CYP3A4 inhibition	-	0.8334	83.34%
CYP2C9 inhibition	-	0.8131	81.31%
CYP2C19 inhibition	-	0.7507	75.07%
CYP2D6 inhibition	-	0.8731	87.31%
CYP1A2 inhibition	-	0.8628	86.28%
CYP2C8 inhibition	+	0.7796	77.96%
CYP inhibitory promiscuity	-	0.9894	98.94%
UGT catelyzed	+	0.7000	70.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.6146	61.46%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9046	90.46%
Skin irritation	-	0.7747	77.47%
Skin corrosion	-	0.9247	92.47%
Ames mutagenesis	-	0.5328	53.28%
Human Ether-a-go-go-Related Gene inhibition	-	0.3830	38.30%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	-	0.6250	62.50%
skin sensitisation	-	0.8482	84.82%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9222	92.22%
Mitochondrial toxicity	+	0.8625	86.25%
Nephrotoxicity	-	0.6358	63.58%
Acute Oral Toxicity (c)	III	0.5431	54.31%
Estrogen receptor binding	+	0.8183	81.83%
Androgen receptor binding	+	0.6890	68.90%
Thyroid receptor binding	+	0.6099	60.99%
Glucocorticoid receptor binding	+	0.5736	57.36%
Aromatase binding	+	0.6347	63.47%
PPAR gamma	+	0.7779	77.79%
Honey bee toxicity	-	0.7204	72.04%
Biodegradation	-	0.8250	82.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.8593	85.93%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.95%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.50%	83.82%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.07%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.07%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	98.43%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.43%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.15%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	92.48%	90.08%
CHEMBL221	P23219	Cyclooxygenase-1	92.47%	90.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	91.25%	93.00%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	91.15%	97.64%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	91.01%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.97%	89.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.76%	90.71%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	89.54%	90.93%
CHEMBL4072	P07858	Cathepsin B	89.41%	93.67%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.39%	95.89%
CHEMBL3837	P07711	Cathepsin L	88.49%	96.61%
CHEMBL236	P41143	Delta opioid receptor	88.43%	99.35%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.39%	97.09%
CHEMBL4644	P41968	Melanocortin receptor 3	88.19%	99.52%
CHEMBL1949	P62937	Cyclophilin A	87.80%	98.57%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	87.71%	92.08%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.43%	99.23%
CHEMBL2535	P11166	Glucose transporter	86.14%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	85.15%	97.14%
CHEMBL3776	Q14790	Caspase-8	84.59%	97.06%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.94%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	82.87%	95.93%
CHEMBL3891	P07384	Calpain 1	82.39%	93.04%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	82.30%	97.23%
CHEMBL2413	P32246	C-C chemokine receptor type 1	81.75%	89.50%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	81.56%	96.47%
CHEMBL4588	P22894	Matrix metalloproteinase 8	80.84%	94.66%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.55%	93.56%
CHEMBL255	P29275	Adenosine A2b receptor	80.10%	98.59%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 139590674
• LOTUS: LTS0060257
• wikiData: Q104171787