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Argyrin G

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 92f2171c-1e67-45dd-b1b4-cae3ad061584
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name (4S,7S,13R,22R)-13-ethyl-22-(hydroxymethyl)-4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-18-methyl-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/C41H46N10O9S/c1-5-25-37(56)45-21(2)41(59)51(3)18-34(54)47-30(19-52)40-50-31(20-61-40)39(58)49-29(13-22-15-42-26-10-7-6-9-24(22)26)38(57)48-28(36(55)44-17-33(53)46-25)14-23-16-43-27-11-8-12-32(60-4)35(23)27/h6-12,15-16,20,25,28-30,42-43,52H,2,5,13-14,17-19H2,1,3-4H3,(H,44,55)(H,45,56)(H,46,53)(H,47,54)(H,48,57)(H,49,58)/t25-,28+,29+,30-/m1/s1
InChI Key JPZANUPQKYWILL-ZBBWKFRYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C41H46N10O9S
Molecular Weight 854.90 g/mol
Exact Mass 854.31699426 g/mol
Topological Polar Surface Area (TPSA) 297.00 Ų
XlogP 1.50
Atomic LogP (AlogP) 0.45
H-Bond Acceptor 11
H-Bond Donor 9
Rotatable Bonds 7

Synonyms

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SCHEMBL13977166

2D Structure

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2D Structure of Argyrin G

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9433 94.33%
Caco-2 - 0.8712 87.12%
Blood Brain Barrier - 0.8000 80.00%
Human oral bioavailability - 0.5429 54.29%
Subcellular localzation Mitochondria 0.5519 55.19%
OATP2B1 inhibitior - 0.5701 57.01%
OATP1B1 inhibitior + 0.8522 85.22%
OATP1B3 inhibitior + 0.9251 92.51%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.8649 86.49%
BSEP inhibitior + 0.9736 97.36%
P-glycoprotein inhibitior + 0.7732 77.32%
P-glycoprotein substrate + 0.8122 81.22%
CYP3A4 substrate + 0.7393 73.93%
CYP2C9 substrate - 0.7985 79.85%
CYP2D6 substrate - 0.8409 84.09%
CYP3A4 inhibition + 0.7212 72.12%
CYP2C9 inhibition - 0.6426 64.26%
CYP2C19 inhibition - 0.5978 59.78%
CYP2D6 inhibition - 0.8462 84.62%
CYP1A2 inhibition - 0.8097 80.97%
CYP2C8 inhibition + 0.8037 80.37%
CYP inhibitory promiscuity - 0.5624 56.24%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.8100 81.00%
Carcinogenicity (trinary) Non-required 0.5547 55.47%
Eye corrosion - 0.9845 98.45%
Eye irritation - 0.9134 91.34%
Skin irritation - 0.7616 76.16%
Skin corrosion - 0.9218 92.18%
Ames mutagenesis - 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7052 70.52%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5788 57.88%
skin sensitisation - 0.8482 84.82%
Respiratory toxicity + 0.8111 81.11%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.6144 61.44%
Acute Oral Toxicity (c) III 0.5943 59.43%
Estrogen receptor binding + 0.8120 81.20%
Androgen receptor binding + 0.7391 73.91%
Thyroid receptor binding + 0.6406 64.06%
Glucocorticoid receptor binding + 0.5865 58.65%
Aromatase binding + 0.6300 63.00%
PPAR gamma + 0.7542 75.42%
Honey bee toxicity - 0.6800 68.00%
Biodegradation - 0.9250 92.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity + 0.9496 94.96%

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 99.42% 96.09%
CHEMBL3192 Q9BY41 Histone deacetylase 8 98.82% 93.99%
CHEMBL4040 P28482 MAP kinase ERK2 98.38% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.82% 91.11%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 97.53% 92.62%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 97.33% 94.00%
CHEMBL2581 P07339 Cathepsin D 96.53% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 96.35% 99.23%
CHEMBL1937 Q92769 Histone deacetylase 2 96.19% 94.75%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.20% 95.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 94.90% 93.03%
CHEMBL240 Q12809 HERG 94.83% 89.76%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 94.09% 94.45%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 93.56% 96.39%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 93.55% 97.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.42% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 92.54% 85.14%
CHEMBL253 P34972 Cannabinoid CB2 receptor 92.50% 97.25%
CHEMBL3310 Q96DB2 Histone deacetylase 11 91.55% 88.56%
CHEMBL255 P29275 Adenosine A2b receptor 91.54% 98.59%
CHEMBL2535 P11166 Glucose transporter 91.06% 98.75%
CHEMBL213 P08588 Beta-1 adrenergic receptor 90.68% 95.56%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 88.50% 92.67%
CHEMBL228 P31645 Serotonin transporter 88.28% 95.51%
CHEMBL2443 P49862 Kallikrein 7 86.75% 94.00%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 85.92% 89.62%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.65% 95.83%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 85.51% 96.90%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 85.00% 95.50%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 84.73% 93.10%
CHEMBL226 P30542 Adenosine A1 receptor 81.52% 95.93%
CHEMBL5103 Q969S8 Histone deacetylase 10 80.56% 90.08%

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 11029261
LOTUS LTS0242448
wikiData Q77373303