Anantin B2

Details

• Internal ID: 4994ef36-c8f3-4184-b30d-d82aacc66d62
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
• IUPAC Name: 2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-[[(5S,8S,14S,20S,23S)-20-(2-amino-2-oxoethyl)-5-benzyl-8-[(2S)-butan-2-yl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octazacyclopentacosane-23-carbonyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetic acid
• InChI: InChI=1S/C79H100N20O21/c1-5-42(3)68-78(119)88-38-66(108)91-55(28-47-32-82-51-20-14-13-19-50(47)51)71(112)87-37-65(107)93-57(30-60(80)102)75(116)95-58(31-61(103)83-35-63(105)90-53(76(117)98-68)26-45-17-11-8-12-18-45)77(118)99-69(43(4)6-2)79(120)96-52(25-44-15-9-7-10-16-44)70(111)86-36-64(106)92-56(29-48-33-81-41-89-48)74(115)94-54(27-46-21-23-49(101)24-22-46)73(114)97-59(40-100)72(113)85-34-62(104)84-39-67(109)110/h7-24,32-33,41-43,52-59,68-69,82,100-101H,5-6,25-31,34-40H2,1-4H3,(H2,80,102)(H,81,89)(H,83,103)(H,84,104)(H,85,113)(H,86,111)(H,87,112)(H,88,119)(H,90,105)(H,91,108)(H,92,106)(H,93,107)(H,94,115)(H,95,116)(H,96,120)(H,97,114)(H,98,117)(H,99,118)(H,109,110)/t42-,43-,52-,53-,54-,55-,56-,57-,58-,59-,68-,69-/m0/s1
• InChI Key: KAPDWNVKXTVBBX-BPQGHQGNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇₉H₁₀₀N₂₀O₂₁
• Molecular Weight: 1665.80 g/mol
• Exact Mass: 1664.73719028 g/mol
• Topological Polar Surface Area (TPSA): 631.00 Ų
• XlogP: -1.40
• Atomic LogP (AlogP): -5.90
• H-Bond Acceptor: 21
• H-Bond Donor: 22
• Rotatable Bonds: 34

Synonyms

• ((5S,8S,14S,20S,23S)-14-((1H-indol-3-yl)methyl)-20-(2-amino-2-oxoethyl)-5-benzyl-8-((S)-sec-butyl)-3,6,9,12,15,18,21,25-octaoxo-1,4,7,10,13,16,19,22-octaazacyclopentacosane-23-carbonyl)-L-isoleucyl-L-phenylalanylglycyl-L-histidyl-L-tyrosyl-L-serylglycylglycine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9642	96.42%
Caco-2	-	0.8671	86.71%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.6143	61.43%
Subcellular localzation	Mitochondria	0.3961	39.61%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8095	80.95%
OATP1B3 inhibitior	+	0.9386	93.86%
MATE1 inhibitior	-	0.9209	92.09%
OCT2 inhibitior	-	0.8250	82.50%
BSEP inhibitior	+	0.9783	97.83%
P-glycoprotein inhibitior	+	0.7420	74.20%
P-glycoprotein substrate	+	0.8707	87.07%
CYP3A4 substrate	+	0.7498	74.98%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8597	85.97%
CYP3A4 inhibition	-	0.8542	85.42%
CYP2C9 inhibition	-	0.8753	87.53%
CYP2C19 inhibition	-	0.8339	83.39%
CYP2D6 inhibition	-	0.8864	88.64%
CYP1A2 inhibition	-	0.8517	85.17%
CYP2C8 inhibition	+	0.8391	83.91%
CYP inhibitory promiscuity	-	0.8146	81.46%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8000	80.00%
Carcinogenicity (trinary)	Non-required	0.5833	58.33%
Eye corrosion	-	0.9893	98.93%
Eye irritation	-	0.8955	89.55%
Skin irritation	-	0.7982	79.82%
Skin corrosion	-	0.9397	93.97%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7133	71.33%
Micronuclear	+	0.8200	82.00%
Hepatotoxicity	-	0.5375	53.75%
skin sensitisation	-	0.8849	88.49%
Respiratory toxicity	+	0.8222	82.22%
Reproductive toxicity	+	0.9373	93.73%
Mitochondrial toxicity	+	0.8125	81.25%
Nephrotoxicity	+	0.4849	48.49%
Acute Oral Toxicity (c)	III	0.5661	56.61%
Estrogen receptor binding	-	0.5411	54.11%
Androgen receptor binding	+	0.7441	74.41%
Thyroid receptor binding	+	0.7930	79.30%
Glucocorticoid receptor binding	+	0.8364	83.64%
Aromatase binding	+	0.8117	81.17%
PPAR gamma	+	0.7470	74.70%
Honey bee toxicity	-	0.6495	64.95%
Biodegradation	-	0.8500	85.00%
Crustacea aquatic toxicity	-	0.6500	65.00%
Fish aquatic toxicity	+	0.7841	78.41%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	99.98%	98.95%
CHEMBL4040	P28482	MAP kinase ERK2	99.90%	83.82%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.54%	97.64%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	99.38%	97.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.36%	91.11%
CHEMBL1255126	O15151	Protein Mdm4	98.47%	90.20%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.25%	96.09%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	97.92%	88.42%
CHEMBL2535	P11166	Glucose transporter	97.08%	98.75%
CHEMBL3310	Q96DB2	Histone deacetylase 11	96.74%	88.56%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	96.22%	91.71%
CHEMBL5103	Q969S8	Histone deacetylase 10	95.73%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.39%	94.45%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	94.65%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.33%	95.56%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	94.25%	99.09%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	93.51%	89.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.37%	97.09%
CHEMBL255	P29275	Adenosine A2b receptor	93.09%	98.59%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	91.89%	82.86%
CHEMBL221	P23219	Cyclooxygenase-1	90.91%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.82%	89.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.66%	99.23%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.62%	85.14%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	90.26%	96.67%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	89.84%	93.10%
CHEMBL259	P32245	Melanocortin receptor 4	89.52%	95.38%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	89.41%	96.90%
CHEMBL4588	P22894	Matrix metalloproteinase 8	89.23%	94.66%
CHEMBL3837	P07711	Cathepsin L	89.18%	96.61%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.08%	99.17%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	89.05%	83.10%
CHEMBL236	P41143	Delta opioid receptor	88.96%	99.35%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.77%	99.15%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.62%	95.89%
CHEMBL220	P22303	Acetylcholinesterase	88.35%	94.45%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	88.35%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.56%	97.14%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.27%	91.38%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.27%	94.62%
CHEMBL4208	P20618	Proteasome component C5	86.81%	90.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	86.20%	96.69%
CHEMBL1801	P00747	Plasminogen	85.96%	92.44%
CHEMBL1293287	P14735	Insulin-degrading enzyme	85.86%	88.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	85.63%	95.00%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	85.16%	91.81%
CHEMBL3202	P48147	Prolyl endopeptidase	84.93%	90.65%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	84.61%	90.24%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	84.53%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.25%	94.00%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	84.08%	98.94%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	83.71%	92.67%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	83.53%	92.29%
CHEMBL2514	O95665	Neurotensin receptor 2	83.33%	100.00%
CHEMBL261	P00915	Carbonic anhydrase I	82.07%	96.76%
CHEMBL3176	O43603	Galanin receptor 2	81.46%	98.89%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	81.46%	96.28%
CHEMBL4071	P08311	Cathepsin G	80.77%	94.64%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 124080861
• LOTUS: LTS0041153
• wikiData: Q105137940