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Argyrin B

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

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Internal ID 81a4253d-011a-4370-8966-9394175de6b3
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Oligopeptides
IUPAC Name (4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-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
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C41H46N10O8S/c1-6-26-37(55)46-22(3)41(58)51(4)19-34(53)45-21(2)40-50-31(20-60-40)39(57)49-30(14-23-16-42-27-11-8-7-10-25(23)27)38(56)48-29(36(54)44-18-33(52)47-26)15-24-17-43-28-12-9-13-32(59-5)35(24)28/h7-13,16-17,20-21,26,29-30,42-43H,3,6,14-15,18-19H2,1-2,4-5H3,(H,44,54)(H,45,53)(H,46,55)(H,47,52)(H,48,56)(H,49,57)/t21-,26-,29+,30+/m1/s1
InChI Key OVJDNZFLEREPKG-VPMCBBNJSA-N
Popularity 8 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46N10O8S
Molecular Weight 838.90 g/mol
Exact Mass 838.32207964 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 2.60
Atomic LogP (AlogP) 1.47
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 6

Synonyms

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(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-((4-methoxy-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
(4S,7S,13R,22R)-13-ethyl-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-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
RefChem:114003
4fn5
SCHEMBL608673
orb2943017
CHEMBL5282909
CHEBI:222125
PD128455
1I7

2D Structure

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2D Structure of Argyrin B

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9330 93.30%
Caco-2 - 0.8665 86.65%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.4686 46.86%
OATP2B1 inhibitior + 0.5686 56.86%
OATP1B1 inhibitior + 0.8485 84.85%
OATP1B3 inhibitior + 0.9199 91.99%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8899 88.99%
BSEP inhibitior + 0.9813 98.13%
P-glycoprotein inhibitior + 0.7844 78.44%
P-glycoprotein substrate + 0.8238 82.38%
CYP3A4 substrate + 0.7426 74.26%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8422 84.22%
CYP3A4 inhibition + 0.7549 75.49%
CYP2C9 inhibition - 0.5869 58.69%
CYP2C19 inhibition - 0.5191 51.91%
CYP2D6 inhibition - 0.8655 86.55%
CYP1A2 inhibition - 0.7788 77.88%
CYP2C8 inhibition + 0.7944 79.44%
CYP inhibitory promiscuity + 0.6388 63.88%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8600 86.00%
Carcinogenicity (trinary) Non-required 0.5394 53.94%
Eye corrosion - 0.9844 98.44%
Eye irritation - 0.9147 91.47%
Skin irritation - 0.7656 76.56%
Skin corrosion - 0.9210 92.10%
Ames mutagenesis - 0.5791 57.91%
Human Ether-a-go-go-Related Gene inhibition + 0.7515 75.15%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5913 59.13%
skin sensitisation - 0.8490 84.90%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6614 66.14%
Acute Oral Toxicity (c) III 0.5951 59.51%
Estrogen receptor binding + 0.8173 81.73%
Androgen receptor binding + 0.7477 74.77%
Thyroid receptor binding + 0.6343 63.43%
Glucocorticoid receptor binding + 0.6255 62.55%
Aromatase binding + 0.6372 63.72%
PPAR gamma + 0.7575 75.75%
Honey bee toxicity - 0.6449 64.49%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5800 58.00%
Fish aquatic toxicity + 0.9674 96.74%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
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 99.01% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.55% 93.99%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.20% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.01% 91.11%
CHEMBL2581 P07339 Cathepsin D 96.58% 98.95%
CHEMBL4040 P28482 MAP kinase ERK2 96.53% 83.82%
CHEMBL240 Q12809 HERG 95.80% 89.76%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 95.75% 92.62%
CHEMBL255 P29275 Adenosine A2b receptor 95.73% 98.59%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.51% 99.23%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.04% 95.56%
CHEMBL253 P34972 Cannabinoid CB2 receptor 94.94% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 94.92% 94.75%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 94.66% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.56% 86.33%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 94.08% 96.39%
CHEMBL228 P31645 Serotonin transporter 93.75% 95.51%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.57% 85.14%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.35% 93.03%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 92.41% 92.67%
CHEMBL2535 P11166 Glucose transporter 92.34% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.53% 95.56%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 90.11% 89.62%
CHEMBL3310 Q96DB2 Histone deacetylase 11 88.66% 88.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 86.54% 94.45%
CHEMBL2443 P49862 Kallikrein 7 85.13% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 83.89% 96.67%
CHEMBL3891 P07384 Calpain 1 83.67% 93.04%
CHEMBL241 Q14432 Phosphodiesterase 3A 83.32% 92.94%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 82.29% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 81.96% 95.50%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 81.87% 89.76%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 80.98% 95.83%
CHEMBL1255126 O15151 Protein Mdm4 80.96% 90.20%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 80.91% 93.10%
CHEMBL214 P08908 Serotonin 1a (5-HT1a) receptor 80.59% 92.83%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.32% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

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PubChem 9940787
LOTUS LTS0242065
wikiData Q77506385