Actinokineosin

Details

• Internal ID: cd4c3477-7178-421d-94c0-1fd790047526
• Taxonomy: Organic acids and derivatives > Peptidomimetics > Hybrid peptides
• IUPAC Name: 2-[16-(2-amino-2-oxoethyl)-25-benzyl-13-(3-carbamimidamidopropyl)-10-[[1-[[1-[[2-[[2-[[1-[[1-[[1-[[1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]carbamoyl]-3-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-2,5,8,12,15,18,21,24,27-nonaoxo-1,4,7,11,14,17,20,23,26-nonazabicyclo[26.3.0]hentriacontan-19-yl]acetic acid
• InChI: InChI=1S/C103H131N23O26/c1-6-55(3)86(99(149)112-54-85(137)138)123-96(146)72(43-60-25-15-10-16-26-60)122-101(151)88(57(5)127)125-95(145)70(44-61-31-35-64(128)36-32-61)113-82(133)53-110-81(132)51-111-89(139)69(41-58-21-11-8-12-22-58)121-100(150)87(56(4)7-2)124-97(147)75-48-80(131)109-52-83(134)114-77(45-62-33-37-65(129)38-34-62)102(152)126-40-20-30-78(126)98(148)120-71(42-59-23-13-9-14-24-59)91(141)116-73(46-63-50-108-67-28-18-17-27-66(63)67)92(142)119-76(49-84(135)136)94(144)117-74(47-79(104)130)93(143)115-68(90(140)118-75)29-19-39-107-103(105)106/h8-18,21-28,31-38,50,55-57,68-78,86-88,108,127-129H,6-7,19-20,29-30,39-49,51-54H2,1-5H3,(H2,104,130)(H,109,131)(H,110,132)(H,111,139)(H,112,149)(H,113,133)(H,114,134)(H,115,143)(H,116,141)(H,117,144)(H,118,140)(H,119,142)(H,120,148)(H,121,150)(H,122,151)(H,123,146)(H,124,147)(H,125,145)(H,135,136)(H,137,138)(H4,105,106,107)
• InChI Key: FGFDHTMRQUJDFE-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₀₃H₁₃₁N₂₃O₂₆
• Molecular Weight: 2107.30 g/mol
• Exact Mass: 2106.9669162 g/mol
• Topological Polar Surface Area (TPSA): 771.00 Ų
• XlogP: 1.00
• Atomic LogP (AlogP): -4.33
• H-Bond Acceptor: 25
• H-Bond Donor: 27
• Rotatable Bonds: 44

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.8910	89.10%
Caco-2	-	0.8614	86.14%
Blood Brain Barrier	-	0.9000	90.00%
Human oral bioavailability	-	0.7000	70.00%
Subcellular localzation	Mitochondria	0.4570	45.70%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.8209	82.09%
OATP1B3 inhibitior	+	0.9358	93.58%
MATE1 inhibitior	-	0.7409	74.09%
OCT2 inhibitior	-	0.5250	52.50%
BSEP inhibitior	+	0.9610	96.10%
P-glycoprotein inhibitior	+	0.7418	74.18%
P-glycoprotein substrate	+	0.8835	88.35%
CYP3A4 substrate	+	0.7568	75.68%
CYP2C9 substrate	-	0.6004	60.04%
CYP2D6 substrate	-	0.8201	82.01%
CYP3A4 inhibition	-	0.7972	79.72%
CYP2C9 inhibition	-	0.8597	85.97%
CYP2C19 inhibition	-	0.8461	84.61%
CYP2D6 inhibition	-	0.8832	88.32%
CYP1A2 inhibition	-	0.8413	84.13%
CYP2C8 inhibition	+	0.8350	83.50%
CYP inhibitory promiscuity	-	0.9093	90.93%
UGT catelyzed	-	0.5000	50.00%
Carcinogenicity (binary)	-	0.9200	92.00%
Carcinogenicity (trinary)	Non-required	0.5777	57.77%
Eye corrosion	-	0.9867	98.67%
Eye irritation	-	0.8953	89.53%
Skin irritation	-	0.7852	78.52%
Skin corrosion	-	0.9334	93.34%
Ames mutagenesis	-	0.7100	71.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.7156	71.56%
Micronuclear	+	0.8700	87.00%
Hepatotoxicity	-	0.5805	58.05%
skin sensitisation	-	0.8642	86.42%
Respiratory toxicity	+	0.8333	83.33%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.8500	85.00%
Nephrotoxicity	-	0.7206	72.06%
Acute Oral Toxicity (c)	III	0.5295	52.95%
Estrogen receptor binding	-	0.5858	58.58%
Androgen receptor binding	+	0.7038	70.38%
Thyroid receptor binding	+	0.8168	81.68%
Glucocorticoid receptor binding	+	0.8548	85.48%
Aromatase binding	+	0.8202	82.02%
PPAR gamma	+	0.7872	78.72%
Honey bee toxicity	-	0.6508	65.08%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	-	0.6400	64.00%
Fish aquatic toxicity	+	0.8304	83.04%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL2581	P07339	Cathepsin D	100.00%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.72%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	99.36%	83.82%
CHEMBL2069156	Q14145	Kelch-like ECH-associated protein 1	99.24%	82.38%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	99.14%	97.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	99.13%	96.09%
CHEMBL4777	P25929	Neuropeptide Y receptor type 1	98.18%	96.67%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	97.95%	91.81%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.84%	94.45%
CHEMBL5103	Q969S8	Histone deacetylase 10	96.81%	90.08%
CHEMBL3202	P48147	Prolyl endopeptidase	96.78%	90.65%
CHEMBL3837	P07711	Cathepsin L	96.45%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.45%	97.09%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	96.36%	97.23%
CHEMBL2514	O95665	Neurotensin receptor 2	96.27%	100.00%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	96.17%	90.24%
CHEMBL5261	Q7L7X3	Serine/threonine-protein kinase TAO1	95.73%	89.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.71%	95.56%
CHEMBL2492	P36544	Neuronal acetylcholine receptor protein alpha-7 subunit	95.67%	88.42%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	95.35%	96.11%
CHEMBL4018	P49146	Neuropeptide Y receptor type 2	95.33%	98.94%
CHEMBL5701	Q9H2K8	Serine/threonine-protein kinase TAO3	95.24%	96.67%
CHEMBL1293287	P14735	Insulin-degrading enzyme	95.19%	88.10%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	95.05%	95.00%
CHEMBL3310	Q96DB2	Histone deacetylase 11	94.50%	88.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.42%	85.14%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.22%	91.71%
CHEMBL1914	P06276	Butyrylcholinesterase	94.06%	95.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	94.06%	97.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.05%	89.00%
CHEMBL2535	P11166	Glucose transporter	93.75%	98.75%
CHEMBL3830	Q2M2I8	Adaptor-associated kinase	93.61%	83.10%
CHEMBL3524	P56524	Histone deacetylase 4	93.55%	92.97%
CHEMBL4208	P20618	Proteasome component C5	93.52%	90.00%
CHEMBL4588	P22894	Matrix metalloproteinase 8	93.25%	94.66%
CHEMBL4461	Q9NTG7	NAD-dependent deacetylase sirtuin 3	92.97%	94.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	92.95%	95.89%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	92.03%	96.69%
CHEMBL1255126	O15151	Protein Mdm4	91.96%	90.20%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.72%	95.50%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	90.33%	92.67%
CHEMBL3176	O43603	Galanin receptor 2	89.55%	98.89%
CHEMBL4394	Q9NYA1	Sphingosine kinase 1	89.41%	96.03%
CHEMBL4101	P17612	cAMP-dependent protein kinase alpha-catalytic subunit	89.28%	82.86%
CHEMBL5896	O75164	Lysine-specific demethylase 4A	89.27%	99.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.07%	99.17%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	89.01%	93.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.65%	95.83%
CHEMBL4816	Q9Y243	Serine/threonine-protein kinase AKT3	88.59%	96.28%
CHEMBL4979	P13866	Sodium/glucose cotransporter 1	88.46%	98.24%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	88.09%	96.90%
CHEMBL1795139	Q8IU80	Transmembrane protease serine 6	87.98%	98.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.83%	99.23%
CHEMBL333	P08253	Matrix metalloproteinase-2	87.53%	96.31%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	86.88%	93.03%
CHEMBL255	P29275	Adenosine A2b receptor	86.41%	98.59%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	86.39%	100.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.05%	91.19%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	86.05%	96.25%
CHEMBL3729	P22748	Carbonic anhydrase IV	85.54%	99.23%
CHEMBL3155	P34969	Serotonin 7 (5-HT7) receptor	84.71%	90.71%
CHEMBL1075317	P61964	WD repeat-containing protein 5	84.18%	96.33%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.01%	96.37%
CHEMBL217	P14416	Dopamine D2 receptor	83.23%	95.62%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.93%	85.00%
CHEMBL1801	P00747	Plasminogen	82.82%	92.44%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.54%	95.50%
CHEMBL221	P23219	Cyclooxygenase-1	82.45%	90.17%
CHEMBL4071	P08311	Cathepsin G	82.28%	94.64%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.84%	99.15%
CHEMBL5203	P33316	dUTP pyrophosphatase	81.15%	99.18%
CHEMBL213	P08588	Beta-1 adrenergic receptor	80.96%	95.56%
CHEMBL4123	P30989	Neurotensin receptor 1	80.25%	96.67%
CHEMBL2094135	Q96BI3	Gamma-secretase	80.18%	98.05%
CHEMBL2073	P07947	Tyrosine-protein kinase YES	80.07%	83.14%
CHEMBL4801	P29466	Caspase-1	80.06%	96.85%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 146684608
• LOTUS: LTS0193410
• wikiData: Q104994865