CID 138319063

Details

• Internal ID: 9db2742f-af55-48dd-922d-3e768879cbfe
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Arginine and derivatives
• IUPAC Name: (2S)-5-(diaminomethylideneazaniumyl)-2-[[(2E,4E,6E,11R)-11-hydroxy-12-[(2R,4R,6S)-6-[(S)-[[(2S)-2-hydroxy-2-[(2R,5R,6R)-2-methoxy-5,6-dimethyl-4-methylideneoxan-2-yl]acetyl]amino]-methoxymethyl]-4-methoxy-3,3-dimethyloxan-2-yl]dodeca-2,4,6-trienoyl]amino]pentanoate
• InChI: InChI=1S/C39H65N5O11/c1-24-23-39(53-8,55-26(3)25(24)2)33(47)34(48)44-35(52-7)29-22-30(51-6)38(4,5)31(54-29)21-27(45)17-14-12-10-9-11-13-15-19-32(46)43-28(36(49)50)18-16-20-42-37(40)41/h9-11,13,15,19,25-31,33,35,45,47H,1,12,14,16-18,20-23H2,2-8H3,(H,43,46)(H,44,48)(H,49,50)(H4,40,41,42)/b10-9+,13-11+,19-15+/t25-,26-,27-,28+,29+,30-,31-,33-,35+,39-/m1/s1
• InChI Key: ZQCDNFWZISLSIM-PDMVNZJUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₅N₅O₁₁
• Molecular Weight: 780.00 g/mol
• Exact Mass: 779.46805791 g/mol
• Topological Polar Surface Area (TPSA): 251.00 Ų
• XlogP: 2.60
• Atomic LogP (AlogP): -1.06
• H-Bond Acceptor: 11
• H-Bond Donor: 7
• Rotatable Bonds: 22

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	-	0.7604	76.04%
Caco-2	-	0.8619	86.19%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	-	0.5286	52.86%
Subcellular localzation	Mitochondria	0.6895	68.95%
OATP2B1 inhibitior	-	0.8578	85.78%
OATP1B1 inhibitior	+	0.8115	81.15%
OATP1B3 inhibitior	+	0.9319	93.19%
MATE1 inhibitior	-	0.8600	86.00%
OCT2 inhibitior	-	0.7750	77.50%
BSEP inhibitior	+	0.9681	96.81%
P-glycoprotein inhibitior	+	0.7561	75.61%
P-glycoprotein substrate	+	0.8164	81.64%
CYP3A4 substrate	+	0.7360	73.60%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8688	86.88%
CYP3A4 inhibition	-	0.8837	88.37%
CYP2C9 inhibition	-	0.8007	80.07%
CYP2C19 inhibition	-	0.7800	78.00%
CYP2D6 inhibition	-	0.8836	88.36%
CYP1A2 inhibition	-	0.8035	80.35%
CYP2C8 inhibition	+	0.7501	75.01%
CYP inhibitory promiscuity	-	0.9649	96.49%
UGT catelyzed	+	0.8000	80.00%
Carcinogenicity (binary)	-	0.9100	91.00%
Carcinogenicity (trinary)	Non-required	0.5378	53.78%
Eye corrosion	-	0.9817	98.17%
Eye irritation	-	0.9085	90.85%
Skin irritation	-	0.7480	74.80%
Skin corrosion	-	0.9172	91.72%
Ames mutagenesis	+	0.5100	51.00%
Human Ether-a-go-go-Related Gene inhibition	+	0.6905	69.05%
Micronuclear	+	0.6900	69.00%
Hepatotoxicity	+	0.5427	54.27%
skin sensitisation	-	0.7954	79.54%
Respiratory toxicity	+	0.7667	76.67%
Reproductive toxicity	+	0.9111	91.11%
Mitochondrial toxicity	+	0.9250	92.50%
Nephrotoxicity	-	0.6248	62.48%
Acute Oral Toxicity (c)	III	0.5871	58.71%
Estrogen receptor binding	+	0.8286	82.86%
Androgen receptor binding	+	0.6800	68.00%
Thyroid receptor binding	+	0.5710	57.10%
Glucocorticoid receptor binding	+	0.7707	77.07%
Aromatase binding	+	0.6827	68.27%
PPAR gamma	+	0.7999	79.99%
Honey bee toxicity	-	0.6283	62.83%
Biodegradation	-	0.8750	87.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.7683	76.83%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.19%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.91%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.59%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.36%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	93.86%	91.19%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.31%	97.09%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	93.27%	95.71%
CHEMBL2094135	Q96BI3	Gamma-secretase	93.22%	98.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	92.39%	92.94%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.23%	93.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	90.85%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.14%	96.00%
CHEMBL2581	P07339	Cathepsin D	89.02%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.55%	96.47%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.31%	92.88%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.92%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.24%	94.73%
CHEMBL301	P24941	Cyclin-dependent kinase 2	87.19%	91.23%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.91%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.53%	89.00%
CHEMBL2413	P32246	C-C chemokine receptor type 1	85.74%	89.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.27%	97.28%
CHEMBL233	P35372	Mu opioid receptor	85.06%	97.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.56%	95.89%
CHEMBL5251	Q06187	Tyrosine-protein kinase BTK	84.50%	98.51%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.79%	97.14%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	83.73%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.58%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.62%	96.90%
CHEMBL2514	O95665	Neurotensin receptor 2	81.50%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	81.47%	97.47%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.10%	96.21%
CHEMBL1255126	O15151	Protein Mdm4	80.99%	90.20%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.80%	94.33%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.38%	95.83%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 138319063
• LOTUS: LTS0140230
• wikiData: Q105381388