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Argyrin H

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 6c919213-728d-4d64-bbcf-d046948b8ff8
Taxonomy Phenylpropanoids and polyketides > Macrolactams
IUPAC Name 4-(1H-indol-3-ylmethyl)-7-[(4-methoxy-1H-indol-3-yl)methyl]-13,18-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/C39H42N10O8S/c1-20-35(52)45-21(2)39(56)49(3)18-32(51)42-17-33-46-29(19-58-33)38(55)48-28(12-22-14-40-25-9-6-5-8-24(22)25)37(54)47-27(36(53)43-16-31(50)44-20)13-23-15-41-26-10-7-11-30(57-4)34(23)26/h5-11,14-15,19-20,27-28,40-41H,2,12-13,16-18H2,1,3-4H3,(H,42,51)(H,43,53)(H,44,50)(H,45,52)(H,47,54)(H,48,55)
InChI Key IVTXVXMGLJEYAA-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C39H42N10O8S
Molecular Weight 810.90 g/mol
Exact Mass 810.29077951 g/mol
Topological Polar Surface Area (TPSA) 277.00 Ų
XlogP 1.70
Atomic LogP (AlogP) 0.52
H-Bond Acceptor 10
H-Bond Donor 8
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Argyrin H

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9062 90.62%
Caco-2 - 0.8680 86.80%
Blood Brain Barrier - 0.8250 82.50%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Mitochondria 0.5633 56.33%
OATP2B1 inhibitior + 0.5679 56.79%
OATP1B1 inhibitior + 0.8586 85.86%
OATP1B3 inhibitior + 0.9207 92.07%
MATE1 inhibitior - 0.8800 88.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9660 96.60%
P-glycoprotein inhibitior + 0.7876 78.76%
P-glycoprotein substrate + 0.8329 83.29%
CYP3A4 substrate + 0.7460 74.60%
CYP2C9 substrate - 0.7983 79.83%
CYP2D6 substrate - 0.8422 84.22%
CYP3A4 inhibition + 0.7428 74.28%
CYP2C9 inhibition - 0.6182 61.82%
CYP2C19 inhibition - 0.5315 53.15%
CYP2D6 inhibition - 0.8701 87.01%
CYP1A2 inhibition - 0.7790 77.90%
CYP2C8 inhibition + 0.7989 79.89%
CYP inhibitory promiscuity + 0.5970 59.70%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8800 88.00%
Carcinogenicity (trinary) Non-required 0.5367 53.67%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9165 91.65%
Skin irritation - 0.7636 76.36%
Skin corrosion - 0.9224 92.24%
Ames mutagenesis + 0.5209 52.09%
Human Ether-a-go-go-Related Gene inhibition + 0.7487 74.87%
Micronuclear + 0.8000 80.00%
Hepatotoxicity - 0.5163 51.63%
skin sensitisation - 0.8532 85.32%
Respiratory toxicity + 0.8000 80.00%
Reproductive toxicity + 0.9667 96.67%
Mitochondrial toxicity + 0.9750 97.50%
Nephrotoxicity - 0.5546 55.46%
Acute Oral Toxicity (c) III 0.6115 61.15%
Estrogen receptor binding + 0.8112 81.12%
Androgen receptor binding + 0.7310 73.10%
Thyroid receptor binding + 0.6281 62.81%
Glucocorticoid receptor binding + 0.6046 60.46%
Aromatase binding + 0.6161 61.61%
PPAR gamma + 0.7533 75.33%
Honey bee toxicity - 0.6532 65.32%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.6200 62.00%
Fish aquatic toxicity + 0.9790 97.90%

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
CHEMBL3192 Q9BY41 Histone deacetylase 8 99.10% 93.99%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 98.93% 96.09%
CHEMBL4040 P28482 MAP kinase ERK2 98.77% 83.82%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.70% 91.11%
CHEMBL2581 P07339 Cathepsin D 97.29% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 96.64% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 95.60% 99.23%
CHEMBL2095226 P05556 Integrin alpha-5/beta-1 95.45% 96.39%
CHEMBL253 P34972 Cannabinoid CB2 receptor 95.38% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 95.38% 94.75%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 94.65% 92.62%
CHEMBL228 P31645 Serotonin transporter 94.62% 95.51%
CHEMBL240 Q12809 HERG 94.32% 89.76%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 94.31% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.40% 86.33%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 93.29% 93.03%
CHEMBL2693 Q9UIQ6 Cystinyl aminopeptidase 92.90% 97.64%
CHEMBL255 P29275 Adenosine A2b receptor 92.48% 98.59%
CHEMBL2095172 P14867 GABA-A receptor; alpha-1/beta-2/gamma-2 91.52% 92.67%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.89% 85.14%
CHEMBL2535 P11166 Glucose transporter 90.77% 98.75%
CHEMBL3310 Q96DB2 Histone deacetylase 11 90.57% 88.56%
CHEMBL1255126 O15151 Protein Mdm4 89.88% 90.20%
CHEMBL213 P08588 Beta-1 adrenergic receptor 89.21% 95.56%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 88.12% 93.10%
CHEMBL1829 O15379 Histone deacetylase 3 86.09% 95.00%
CHEMBL3476 O15111 Inhibitor of nuclear factor kappa B kinase alpha subunit 85.92% 95.83%
CHEMBL2708 Q16584 Mitogen-activated protein kinase kinase kinase 11 84.35% 81.14%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 83.95% 89.62%
CHEMBL1907 P15144 Aminopeptidase N 83.19% 93.31%
CHEMBL1907598 P05106 Integrin alpha-V/beta-3 83.05% 95.71%
CHEMBL1795185 Q58F21 Bromodomain testis-specific protein 82.95% 89.76%
CHEMBL2443 P49862 Kallikrein 7 82.82% 94.00%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 82.18% 96.67%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 81.19% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 80.55% 95.50%

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 10350433
LOTUS LTS0027127
wikiData Q77425140