Argyrin D

Details

• Internal ID: efadad94-165d-4b75-9870-939f57cb7fc6
• Taxonomy: Phenylpropanoids and polyketides > Macrolactams
• IUPAC Name: (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-2-methyl-1H-indol-3-yl)methyl]-18,22-dimethyl-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/C42H48N10O8S/c1-7-27-38(56)47-23(4)42(59)52(5)19-35(54)46-22(3)41-51-32(20-61-41)40(58)49-30(15-24-17-43-28-12-9-8-11-25(24)28)39(57)50-31(37(55)44-18-34(53)48-27)16-26-21(2)45-29-13-10-14-33(60-6)36(26)29/h8-14,17,20,22,27,30-31,43,45H,4,7,15-16,18-19H2,1-3,5-6H3,(H,44,55)(H,46,54)(H,47,56)(H,48,53)(H,49,58)(H,50,57)/t22-,27-,30+,31+/m1/s1
• InChI Key: YWFWQSOGXWSPNY-RAPHMYFOSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₂H₄₈N₁₀O₈S
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.33772970 g/mol
• Topological Polar Surface Area (TPSA): 277.00 Ų
• XlogP: 3.00
• Atomic LogP (AlogP): 1.78
• H-Bond Acceptor: 10
• H-Bond Donor: 8
• Rotatable Bonds: 6

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9477	94.77%
Caco-2	-	0.8647	86.47%
Blood Brain Barrier	-	0.7250	72.50%
Human oral bioavailability	-	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4476	44.76%
OATP2B1 inhibitior	-	0.5663	56.63%
OATP1B1 inhibitior	+	0.8197	81.97%
OATP1B3 inhibitior	+	0.9199	91.99%
MATE1 inhibitior	-	0.8800	88.00%
OCT2 inhibitior	-	0.8899	88.99%
BSEP inhibitior	+	0.9802	98.02%
P-glycoprotein inhibitior	+	0.7848	78.48%
P-glycoprotein substrate	+	0.8282	82.82%
CYP3A4 substrate	+	0.7500	75.00%
CYP2C9 substrate	-	0.7983	79.83%
CYP2D6 substrate	-	0.8422	84.22%
CYP3A4 inhibition	+	0.6777	67.77%
CYP2C9 inhibition	-	0.5918	59.18%
CYP2C19 inhibition	-	0.5360	53.60%
CYP2D6 inhibition	-	0.8687	86.87%
CYP1A2 inhibition	-	0.7704	77.04%
CYP2C8 inhibition	+	0.8277	82.77%
CYP inhibitory promiscuity	+	0.5689	56.89%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.8600	86.00%
Carcinogenicity (trinary)	Non-required	0.5667	56.67%
Eye corrosion	-	0.9842	98.42%
Eye irritation	-	0.9134	91.34%
Skin irritation	-	0.7638	76.38%
Skin corrosion	-	0.9202	92.02%
Ames mutagenesis	-	0.5491	54.91%
Human Ether-a-go-go-Related Gene inhibition	+	0.7331	73.31%
Micronuclear	+	0.7400	74.00%
Hepatotoxicity	-	0.6038	60.38%
skin sensitisation	-	0.8478	84.78%
Respiratory toxicity	+	0.8111	81.11%
Reproductive toxicity	+	1.0000	100.00%
Mitochondrial toxicity	+	0.9875	98.75%
Nephrotoxicity	-	0.7725	77.25%
Acute Oral Toxicity (c)	III	0.5931	59.31%
Estrogen receptor binding	+	0.8166	81.66%
Androgen receptor binding	+	0.7575	75.75%
Thyroid receptor binding	+	0.6352	63.52%
Glucocorticoid receptor binding	+	0.6411	64.11%
Aromatase binding	+	0.6513	65.13%
PPAR gamma	+	0.7672	76.72%
Honey bee toxicity	-	0.6553	65.53%
Biodegradation	-	0.9250	92.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	+	0.9840	98.40%

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	99.81%	83.82%
CHEMBL3192	Q9BY41	Histone deacetylase 8	99.43%	93.99%
CHEMBL1937	Q92769	Histone deacetylase 2	98.37%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.33%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.97%	94.00%
CHEMBL240	Q12809	HERG	97.54%	89.76%
CHEMBL255	P29275	Adenosine A2b receptor	97.33%	98.59%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	96.74%	99.23%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.59%	95.56%
CHEMBL2095226	P05556	Integrin alpha-5/beta-1	96.39%	96.39%
CHEMBL2581	P07339	Cathepsin D	95.99%	98.95%
CHEMBL3310	Q96DB2	Histone deacetylase 11	95.70%	88.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	95.65%	92.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.19%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.16%	86.33%
CHEMBL1907600	Q00535	Cyclin-dependent kinase 5/CDK5 activator 1	94.75%	93.03%
CHEMBL2535	P11166	Glucose transporter	94.08%	98.75%
CHEMBL2693	Q9UIQ6	Cystinyl aminopeptidase	94.00%	97.64%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.13%	85.14%
CHEMBL213	P08588	Beta-1 adrenergic receptor	91.82%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	91.38%	97.25%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	91.29%	92.67%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.32%	89.62%
CHEMBL228	P31645	Serotonin transporter	88.73%	95.51%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	88.68%	96.67%
CHEMBL5103	Q969S8	Histone deacetylase 10	87.77%	90.08%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.68%	94.45%
CHEMBL1795185	Q58F21	Bromodomain testis-specific protein	86.77%	89.76%
CHEMBL3524	P56524	Histone deacetylase 4	86.25%	92.97%
CHEMBL1907598	P05106	Integrin alpha-V/beta-3	86.23%	95.71%
CHEMBL6175	Q9H3R0	Lysine-specific demethylase 4C	85.74%	96.69%
CHEMBL1255126	O15151	Protein Mdm4	85.05%	90.20%
CHEMBL325	Q13547	Histone deacetylase 1	84.20%	95.92%
CHEMBL4302	P08183	P-glycoprotein 1	84.18%	92.98%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.94%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.52%	92.94%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.86%	96.90%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.77%	95.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	82.71%	89.00%
CHEMBL2094121	P14867	GABA-A receptor; alpha-1/beta-3/gamma-2	82.44%	95.50%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	82.14%	89.44%
CHEMBL2146302	O94925	Glutaminase kidney isoform, mitochondrial	81.89%	100.00%
CHEMBL1829	O15379	Histone deacetylase 3	81.50%	95.00%
CHEMBL4530	P00488	Coagulation factor XIII	81.01%	96.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.46%	95.93%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10887401
• LOTUS: LTS0240345
• wikiData: Q77373473