Argyrin A

Details

• Internal ID: eb32a32e-2efb-4211-a220-d9d9609f244b
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18,22-trimethyl-16-methylidene-24-thia-3,6,9,12,15,18,21,26-octazabicyclo[21.2.1]hexacosa-1(25),23(26)-diene-2,5,8,11,14,17,20-heptone
• InChI: InChI=1S/C40H44N10O8S/c1-20-35(53)46-22(3)40(57)50(4)18-33(52)45-21(2)39-49-30(19-59-39)38(56)48-29(13-23-15-41-26-10-7-6-9-25(23)26)37(55)47-28(36(54)43-17-32(51)44-20)14-24-16-42-27-11-8-12-31(58-5)34(24)27/h6-12,15-16,19-21,28-29,41-42H,3,13-14,17-18H2,1-2,4-5H3,(H,43,54)(H,44,51)(H,45,52)(H,46,53)(H,47,55)(H,48,56)/t20-,21-,28+,29+/m1/s1
• InChI Key: MXGWDBFUMHUPTG-SKZNYKRCSA-N
• Popularity: 11 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄N₁₀O₈S
• Molecular Weight: 824.90 g/mol
• Exact Mass: 824.30642957 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 2.10
• Atomic LogP (AlogP): 1.08
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

• PD128861

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9012	90.12%
Caco-2	-	0.8658	86.58%
Blood Brain Barrier	-	0.8000	80.00%
Human oral bioavailability	+	0.5286	52.86%
Subcellular localzation	Mitochondria	0.5211	52.11%
OATP2B1 inhibitior	+	0.5713	57.13%
OATP1B1 inhibitior	+	0.8595	85.95%
OATP1B3 inhibitior	+	0.9190	91.90%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8899	88.99%
BSEP inhibitior	+	0.9722	97.22%
P-glycoprotein inhibitior	+	0.7851	78.51%
P-glycoprotein substrate	+	0.8117	81.17%
CYP3A4 substrate	+	0.7465	74.65%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	+	0.7281	72.81%
CYP2C9 inhibition	-	0.5854	58.54%
CYP2C19 inhibition	-	0.5058	50.58%
CYP2D6 inhibition	-	0.8733	87.33%
CYP1A2 inhibition	-	0.7622	76.22%
CYP2C8 inhibition	+	0.7815	78.15%
CYP inhibitory promiscuity	+	0.6716	67.16%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8800	88.00%
Carcinogenicity (trinary)	Non-required	0.5369	53.69%
Eye corrosion	-	0.9848	98.48%
Eye irritation	-	0.9153	91.53%
Skin irritation	-	0.7653	76.53%
Skin corrosion	-	0.9221	92.21%
Ames mutagenesis	-	0.5191	51.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7378	73.78%
Micronuclear	+	0.8000	80.00%
Hepatotoxicity	-	0.5163	51.63%
skin sensitisation	-	0.8506	85.06%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	0.9556	95.56%
Mitochondrial toxicity	+	0.9750	97.50%
Nephrotoxicity	-	0.5691	56.91%
Acute Oral Toxicity (c)	III	0.6036	60.36%
Estrogen receptor binding	+	0.8150	81.50%
Androgen receptor binding	+	0.7451	74.51%
Thyroid receptor binding	+	0.6386	63.86%
Glucocorticoid receptor binding	+	0.6241	62.41%
Aromatase binding	+	0.6326	63.26%
PPAR gamma	+	0.7490	74.90%
Honey bee toxicity	-	0.6490	64.90%
Biodegradation	-	0.9000	90.00%
Crustacea aquatic toxicity	+	0.6100	61.00%
Fish aquatic toxicity	+	0.9575	95.75%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.93%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	98.86%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	98.36%	93.99%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.69%	91.11%
CHEMBL240	Q12809	HERG	97.29%	89.76%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.80%	94.00%
CHEMBL2581	P07339	Cathepsin D	95.88%	98.95%
CHEMBL1937	Q92769	Histone deacetylase 2	95.58%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.56%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	95.27%	99.23%
CHEMBL228	P31645	Serotonin transporter	94.90%	95.51%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.47%	97.64%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	94.46%	96.39%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.23%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.11%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.87%	85.14%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	93.46%	93.03%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.66%	97.25%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	92.61%	92.67%
CHEMBL255	P29275	Adenosine A2b receptor	91.67%	98.59%
CHEMBL213	P08588	Beta-1 adrenergic receptor	90.57%	95.56%
CHEMBL2535	P11166	Glucose transporter	90.57%	98.75%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.24%	89.62%
CHEMBL3310	Q96DB2	Histone deacetylase 11	87.98%	88.56%
CHEMBL1255126	O15151	Protein Mdm4	85.99%	90.20%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	85.52%	96.67%
CHEMBL3891	P07384	Calpain 1	85.20%	93.04%
CHEMBL214	P08908	Serotonin 1a (5-HT1a) receptor	85.03%	92.83%
CHEMBL2708	Q16584	Mitogen-activated protein kinase kinase kinase 11	84.88%	81.14%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	84.64%	93.10%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.55%	95.83%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	83.00%	95.71%
CHEMBL2443	P49862	Kallikrein 7	82.42%	94.00%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	82.29%	89.76%
CHEMBL1907	P15144	Aminopeptidase N	82.13%	93.31%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	81.19%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.60%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.46%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.04%	94.45%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 11104823
• LOTUS: LTS0104719
• wikiData: Q105174117