Argyrin C

Details

• Internal ID: 3e95711f-6aa7-41fc-b26b-cc719e4f2279
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (4S,7S,13R,22R)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-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/C41H46N10O8S/c1-20-26(35-28(44-20)12-9-13-32(35)59-6)15-30-37(55)43-17-33(52)45-21(2)36(54)47-23(4)41(58)51(5)18-34(53)46-22(3)40-50-31(19-60-40)39(57)48-29(38(56)49-30)14-24-16-42-27-11-8-7-10-25(24)27/h7-13,16,19,21-22,29-30,42,44H,4,14-15,17-18H2,1-3,5-6H3,(H,43,55)(H,45,52)(H,46,53)(H,47,54)(H,48,57)(H,49,56)/t21-,22-,29+,30+/m1/s1
• InChI Key: YCCLYOWBNOMWGI-UFDDTGEXSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₄₆N₁₀O₈S
• Molecular Weight: 838.90 g/mol
• Exact Mass: 838.32207964 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 2.50
• Atomic LogP (AlogP): 1.39
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 5

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9234	92.34%
Caco-2	-	0.8644	86.44%
Blood Brain Barrier	-	0.7750	77.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4896	48.96%
OATP2B1 inhibitior	+	0.5708	57.08%
OATP1B1 inhibitior	+	0.8280	82.80%
OATP1B3 inhibitior	+	0.9193	91.93%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8899	88.99%
BSEP inhibitior	+	0.9770	97.70%
P-glycoprotein inhibitior	+	0.7852	78.52%
P-glycoprotein substrate	+	0.8182	81.82%
CYP3A4 substrate	+	0.7534	75.34%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	+	0.5987	59.87%
CYP2C9 inhibition	-	0.5958	59.58%
CYP2C19 inhibition	-	0.5248	52.48%
CYP2D6 inhibition	-	0.8741	87.41%
CYP1A2 inhibition	-	0.7517	75.17%
CYP2C8 inhibition	+	0.8197	81.97%
CYP inhibitory promiscuity	+	0.6004	60.04%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8700	87.00%
Carcinogenicity (trinary)	Non-required	0.5647	56.47%
Eye corrosion	-	0.9846	98.46%
Eye irritation	-	0.9139	91.39%
Skin irritation	-	0.7635	76.35%
Skin corrosion	-	0.9213	92.13%
Ames mutagenesis	+	0.5009	50.09%
Human Ether-a-go-go-Related Gene inhibition	+	0.7136	71.36%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.5288	52.88%
skin sensitisation	-	0.8496	84.96%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.6953	69.53%
Acute Oral Toxicity (c)	III	0.6040	60.40%
Estrogen receptor binding	+	0.8056	80.56%
Androgen receptor binding	+	0.7562	75.62%
Thyroid receptor binding	+	0.6384	63.84%
Glucocorticoid receptor binding	+	0.6454	64.54%
Aromatase binding	+	0.6475	64.75%
PPAR gamma	+	0.7631	76.31%
Honey bee toxicity	-	0.6606	66.06%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5600	56.00%
Fish aquatic toxicity	+	0.9790	97.90%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL4040	P28482	MAP kinase ERK2	99.94%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	99.36%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	98.59%	94.75%
CHEMBL240	Q12809	HERG	98.42%	89.76%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.19%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.68%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.95%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	96.63%	96.39%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.57%	99.23%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.27%	91.11%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.42%	88.56%
CHEMBL2581	P07339	Cathepsin D	95.17%	98.95%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.84%	93.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.76%	86.33%
CHEMBL255	P29275	Adenosine A2b receptor	94.71%	98.59%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.09%	92.62%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	93.80%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.46%	85.14%
CHEMBL2535	P11166	Glucose transporter	92.68%	98.75%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.85%	95.56%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.51%	92.67%
CHEMBL228	P31645	Serotonin transporter	90.71%	95.51%
CHEMBL4302	P08183	P-glycoprotein 1	90.53%	92.98%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	89.89%	96.67%
CHEMBL1255126	O15151	Protein Mdm4	89.15%	90.20%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	89.07%	95.71%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	88.48%	89.62%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	88.19%	95.17%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.70%	97.25%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	87.09%	89.76%
CHEMBL5103	Q969S8	Histone deacetylase 10	85.99%	90.08%
CHEMBL1829	O15379	Histone deacetylase 3	85.91%	95.00%
CHEMBL3524	P56524	Histone deacetylase 4	84.92%	92.97%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.68%	96.00%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	84.36%	96.69%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	83.43%	93.10%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.28%	89.00%
CHEMBL1907	P15144	Aminopeptidase N	82.76%	93.31%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	82.76%	95.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.69%	89.44%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.61%	94.45%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.08%	96.90%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.82%	92.94%
CHEMBL325	Q13547	Histone deacetylase 1	80.48%	95.92%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.45%	95.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10876612
• LOTUS: LTS0223984
• wikiData: Q105346209