Callyaerin E

Details

• Internal ID: b1a55488-04ff-4d83-8c44-24dd051c96c1
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-1-[(3S,9S,12S,15S,21S,23Z,27S,30S)-9,12-dibenzyl-21-(2-methylpropyl)-2,8,11,14,20,26,29-heptaoxo-27-propan-2-yl-1,7,10,13,19,22,25,28-octazatetracyclo[28.3.0.03,7.015,19]tritriacont-23-ene-24-carbonyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetic acid
• InChI: InChI=1S/C66H94N12O13/c1-9-40(7)54(60(85)68-37-52(79)80)74-62(87)55(41(8)10-2)73-59(84)49-26-18-30-76(49)65(90)47-36-67-45(33-38(3)4)63(88)75-29-17-25-48(75)57(82)69-44(34-42-21-13-11-14-22-42)56(81)70-46(35-43-23-15-12-16-24-43)64(89)78-32-20-28-51(78)66(91)77-31-19-27-50(77)58(83)72-53(39(5)6)61(86)71-47/h11-16,21-24,36,38-41,44-46,48-51,53-55,67H,9-10,17-20,25-35,37H2,1-8H3,(H,68,85)(H,69,82)(H,70,81)(H,71,86)(H,72,83)(H,73,84)(H,74,87)(H,79,80)/b47-36-/t40-,41-,44-,45-,46-,48-,49-,50-,51-,53-,54-,55-/m0/s1
• InChI Key: BTRIZPBNCILIDH-KONYCJQDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₆H₉₄N₁₂O₁₃
• Molecular Weight: 1263.50 g/mol
• Exact Mass: 1262.70633110 g/mol
• Topological Polar Surface Area (TPSA): 334.00 Ų
• XlogP: 6.00
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 13
• H-Bond Donor: 9
• Rotatable Bonds: 19

Synonyms

• CHEMBL1253752

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8655	86.55%
Caco-2	-	0.8656	86.56%
Blood Brain Barrier	-	0.8250	82.50%
Human oral bioavailability	-	0.6857	68.57%
Subcellular localzation	Mitochondria	0.7331	73.31%
OATP2B1 inhibitior	-	0.8592	85.92%
OATP1B1 inhibitior	+	0.8442	84.42%
OATP1B3 inhibitior	+	0.9234	92.34%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9812	98.12%
P-glycoprotein inhibitior	+	0.7434	74.34%
P-glycoprotein substrate	+	0.8559	85.59%
CYP3A4 substrate	+	0.7202	72.02%
CYP2C9 substrate	-	0.8090	80.90%
CYP2D6 substrate	-	0.8543	85.43%
CYP3A4 inhibition	-	0.7624	76.24%
CYP2C9 inhibition	-	0.7584	75.84%
CYP2C19 inhibition	-	0.7668	76.68%
CYP2D6 inhibition	-	0.9283	92.83%
CYP1A2 inhibition	-	0.8986	89.86%
CYP2C8 inhibition	+	0.6952	69.52%
CYP inhibitory promiscuity	-	0.9098	90.98%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8500	85.00%
Carcinogenicity (trinary)	Non-required	0.5993	59.93%
Eye corrosion	-	0.9897	98.97%
Eye irritation	-	0.8967	89.67%
Skin irritation	-	0.7827	78.27%
Skin corrosion	-	0.9327	93.27%
Ames mutagenesis	-	0.7400	74.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6875	68.75%
Micronuclear	+	0.8300	83.00%
Hepatotoxicity	+	0.7125	71.25%
skin sensitisation	-	0.8838	88.38%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9667	96.67%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7131	71.31%
Acute Oral Toxicity (c)	III	0.6326	63.26%
Estrogen receptor binding	+	0.6768	67.68%
Androgen receptor binding	+	0.7542	75.42%
Thyroid receptor binding	+	0.6333	63.33%
Glucocorticoid receptor binding	+	0.7608	76.08%
Aromatase binding	+	0.7144	71.44%
PPAR gamma	+	0.7892	78.92%
Honey bee toxicity	-	0.7839	78.39%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9858	98.58%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.97%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.74%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	98.48%	90.17%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	97.86%	97.64%
CHEMBL3524	P56524	Histone deacetylase 4	97.76%	92.97%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	97.39%	82.38%
CHEMBL333	P08253	Matrix metalloproteinase-2	97.17%	96.31%
CHEMBL4588	P22894	Matrix metalloproteinase 8	96.18%	94.66%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	95.20%	97.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.68%	93.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.25%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.10%	85.14%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	93.47%	98.33%
CHEMBL4208	P20618	Proteasome component C5	93.26%	90.00%
CHEMBL2514	O95665	Neurotensin receptor 2	92.80%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.25%	94.45%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.64%	91.11%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	91.63%	98.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	90.38%	96.47%
CHEMBL5103	Q969S8	Histone deacetylase 10	90.26%	90.08%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	90.10%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.07%	97.09%
CHEMBL230	P35354	Cyclooxygenase-2	88.38%	89.63%
CHEMBL321	P14780	Matrix metalloproteinase 9	88.05%	92.12%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.99%	90.71%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.09%	88.56%
CHEMBL340	P08684	Cytochrome P450 3A4	86.44%	91.19%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.01%	95.89%
CHEMBL1944495	P28065	Proteasome subunit beta type-9	85.78%	97.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.89%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.25%	97.25%
CHEMBL3202	P48147	Prolyl endopeptidase	83.71%	90.65%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	83.71%	96.03%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.67%	82.69%
CHEMBL204	P00734	Thrombin	83.24%	96.01%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.94%	93.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	82.45%	100.00%
CHEMBL5028	O14672	ADAM10	81.88%	97.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 52946044
• LOTUS: LTS0032197
• wikiData: Q104945810