Anacyclamide A11

Details

• Internal ID: cb77534f-4ad5-4226-8f62-9f05ce87be48
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 3-[(3S,9S,12S,15S,21S,24S,27S,30R,33S)-27-(2-amino-2-oxoethyl)-3,9-bis[(2S)-butan-2-yl]-30-(carboxymethyl)-12,24-bis(1H-indol-3-ylmethyl)-21-(2-methylpropyl)-2,5,8,11,14,17,20,23,26,29,32-undecaoxo-1,4,7,10,13,16,19,22,25,28,31-undecazabicyclo[31.3.0]hexatriacontan-15-yl]propanoic acid
• InChI: InChI=1S/C62H84N14O16/c1-7-32(5)52-61(91)67-30-49(79)74-53(33(6)8-2)62(92)76-21-13-18-46(76)60(90)73-45(26-51(82)83)58(88)72-44(25-47(63)77)57(87)71-42(23-34-27-64-38-16-11-9-14-36(34)38)56(86)69-41(22-31(3)4)54(84)66-29-48(78)68-40(19-20-50(80)81)55(85)70-43(59(89)75-52)24-35-28-65-39-17-12-10-15-37(35)39/h9-12,14-17,27-28,31-33,40-46,52-53,64-65H,7-8,13,18-26,29-30H2,1-6H3,(H2,63,77)(H,66,84)(H,67,91)(H,68,78)(H,69,86)(H,70,85)(H,71,87)(H,72,88)(H,73,90)(H,74,79)(H,75,89)(H,80,81)(H,82,83)/t32-,33-,40-,41-,42-,43-,44-,45+,46-,52-,53-/m0/s1
• InChI Key: WOTYFQQVCLMODP-QJHFTDIGSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₂H₈₄N₁₄O₁₆
• Molecular Weight: 1281.40 g/mol
• Exact Mass: 1280.61897265 g/mol
• Topological Polar Surface Area (TPSA): 461.00 Ų
• XlogP: 1.20
• Atomic LogP (AlogP): -1.10
• H-Bond Acceptor: 14
• H-Bond Donor: 15
• Rotatable Bonds: 17

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8412	84.12%
Caco-2	-	0.8674	86.74%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6429	64.29%
Subcellular localzation	Mitochondria	0.4344	43.44%
OATP2B1 inhibitior	-	0.8571	85.71%
OATP1B1 inhibitior	+	0.8613	86.13%
OATP1B3 inhibitior	+	0.9389	93.89%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.8500	85.00%
BSEP inhibitior	+	0.9312	93.12%
P-glycoprotein inhibitior	+	0.7428	74.28%
P-glycoprotein substrate	+	0.8558	85.58%
CYP3A4 substrate	+	0.7115	71.15%
CYP2C9 substrate	-	0.6054	60.54%
CYP2D6 substrate	-	0.8499	84.99%
CYP3A4 inhibition	-	0.8622	86.22%
CYP2C9 inhibition	-	0.7946	79.46%
CYP2C19 inhibition	-	0.8461	84.61%
CYP2D6 inhibition	-	0.9188	91.88%
CYP1A2 inhibition	-	0.9073	90.73%
CYP2C8 inhibition	+	0.6473	64.73%
CYP inhibitory promiscuity	-	0.7975	79.75%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.6386	63.86%
Eye corrosion	-	0.9903	99.03%
Eye irritation	-	0.8971	89.71%
Skin irritation	-	0.7970	79.70%
Skin corrosion	-	0.9384	93.84%
Ames mutagenesis	-	0.6754	67.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.3766	37.66%
Micronuclear	+	0.8400	84.00%
Hepatotoxicity	-	0.6466	64.66%
skin sensitisation	-	0.8932	89.32%
Respiratory toxicity	+	0.9222	92.22%
Reproductive toxicity	+	0.9444	94.44%
Mitochondrial toxicity	+	0.9375	93.75%
Nephrotoxicity	-	0.6070	60.70%
Acute Oral Toxicity (c)	III	0.5386	53.86%
Estrogen receptor binding	+	0.6925	69.25%
Androgen receptor binding	+	0.6581	65.81%
Thyroid receptor binding	+	0.6585	65.85%
Glucocorticoid receptor binding	+	0.7172	71.72%
Aromatase binding	+	0.7004	70.04%
PPAR gamma	+	0.7614	76.14%
Honey bee toxicity	-	0.7509	75.09%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.7400	74.00%
Fish aquatic toxicity	+	0.9012	90.12%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.80%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.39%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.26%	91.11%
CHEMBL4071	P08311	Cathepsin G	97.79%	94.64%
CHEMBL4040	P28482	MAP kinase ERK2	97.50%	83.82%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.81%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.09%	95.56%
CHEMBL333	P08253	Matrix metalloproteinase-2	95.82%	96.31%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	95.21%	97.64%
CHEMBL220	P22303	Acetylcholinesterase	94.92%	94.45%
CHEMBL2443	P49862	Kallikrein 7	93.53%	94.00%
CHEMBL5103	Q969S8	Histone deacetylase 10	93.25%	90.08%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	92.38%	90.71%
CHEMBL221	P23219	Cyclooxygenase-1	91.88%	90.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.67%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.49%	94.45%
CHEMBL3310	Q96DB2	Histone deacetylase 11	91.12%	88.56%
CHEMBL228	P31645	Serotonin transporter	91.00%	95.51%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.96%	95.89%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	90.45%	82.38%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.44%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.42%	89.00%
CHEMBL213	P08588	Beta-1 adrenergic receptor	86.92%	95.56%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	86.49%	96.11%
CHEMBL3524	P56524	Histone deacetylase 4	85.69%	92.97%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.04%	97.25%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	84.67%	93.03%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	84.44%	83.10%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.03%	96.47%
CHEMBL4208	P20618	Proteasome component C5	83.61%	90.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.14%	95.00%
CHEMBL1902	P62942	FK506-binding protein 1A	83.09%	97.05%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.07%	86.33%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	83.00%	89.62%
CHEMBL1937	Q92769	Histone deacetylase 2	81.55%	94.75%
CHEMBL1781	P11387	DNA topoisomerase I	80.91%	97.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.78%	96.90%
CHEMBL2189110	Q15910	Histone-lysine N-methyltransferase EZH2	80.48%	97.50%
CHEMBL2096618	P11274	Bcr/Abl fusion protein	80.37%	85.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684858
• LOTUS: LTS0171905
• wikiData: Q105309682