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Aerucyclamide A

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 c03d0e96-f53c-4a3f-8d32-f1902af17d89
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides
IUPAC Name (1S,4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C24H34N6O4S2/c1-6-11(3)17-23-30-19(13(5)34-23)22(33)25-8-16-26-14(9-35-16)20(31)29-18(12(4)7-2)24-27-15(10-36-24)21(32)28-17/h9,11-13,15,17-19H,6-8,10H2,1-5H3,(H,25,33)(H,28,32)(H,29,31)/t11-,12-,13+,15+,17-,18+,19-/m0/s1
InChI Key VJFRQMMMXJJUSM-VZGZUROSSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C24H34N6O4S2
Molecular Weight 534.70 g/mol
Exact Mass 534.20829593 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 2.90
Atomic LogP (AlogP) 2.15
H-Bond Acceptor 9
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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(1S,4S,7R,8S,18R)-4,18-bis[(2S)-butan-2-yl]-7-methyl-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-5(24),12(23),14,19(22)-tetraene-2,9,16-trione
CHEMBL479808
CHEBI:184019
DTXSID301047563

2D Structure

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2D Structure of Aerucyclamide A

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8850 88.50%
Caco-2 - 0.7731 77.31%
Blood Brain Barrier + 0.5750 57.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Lysosomes 0.3761 37.61%
OATP2B1 inhibitior - 0.7128 71.28%
OATP1B1 inhibitior + 0.8605 86.05%
OATP1B3 inhibitior + 0.9380 93.80%
MATE1 inhibitior - 0.8200 82.00%
OCT2 inhibitior - 0.8500 85.00%
BSEP inhibitior + 0.7046 70.46%
P-glycoprotein inhibitior + 0.6986 69.86%
P-glycoprotein substrate + 0.7212 72.12%
CYP3A4 substrate + 0.6138 61.38%
CYP2C9 substrate - 0.5818 58.18%
CYP2D6 substrate - 0.8699 86.99%
CYP3A4 inhibition - 0.7475 74.75%
CYP2C9 inhibition - 0.6701 67.01%
CYP2C19 inhibition - 0.6913 69.13%
CYP2D6 inhibition - 0.8862 88.62%
CYP1A2 inhibition - 0.6841 68.41%
CYP2C8 inhibition + 0.5198 51.98%
CYP inhibitory promiscuity - 0.8268 82.68%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7443 74.43%
Carcinogenicity (trinary) Non-required 0.5831 58.31%
Eye corrosion - 0.9839 98.39%
Eye irritation - 0.9537 95.37%
Skin irritation - 0.7661 76.61%
Skin corrosion - 0.9203 92.03%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition - 0.5681 56.81%
Micronuclear + 0.6500 65.00%
Hepatotoxicity - 0.5000 50.00%
skin sensitisation - 0.8321 83.21%
Respiratory toxicity + 0.7222 72.22%
Reproductive toxicity + 0.7333 73.33%
Mitochondrial toxicity + 0.7750 77.50%
Nephrotoxicity - 0.7970 79.70%
Acute Oral Toxicity (c) III 0.5944 59.44%
Estrogen receptor binding + 0.6960 69.60%
Androgen receptor binding + 0.6636 66.36%
Thyroid receptor binding + 0.5761 57.61%
Glucocorticoid receptor binding + 0.6072 60.72%
Aromatase binding + 0.6034 60.34%
PPAR gamma + 0.5642 56.42%
Honey bee toxicity - 0.7667 76.67%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5500 55.00%
Fish aquatic toxicity - 0.5753 57.53%

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
CHEMBL2581 P07339 Cathepsin D 92.75% 98.95%
CHEMBL5103 Q969S8 Histone deacetylase 10 92.35% 90.08%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 90.67% 89.34%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.66% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 90.27% 94.73%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.39% 94.45%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.33% 96.09%
CHEMBL255 P29275 Adenosine A2b receptor 87.61% 98.59%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 86.19% 100.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.62% 97.09%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 85.59% 94.00%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 85.39% 91.11%
CHEMBL262 P49841 Glycogen synthase kinase-3 beta 84.39% 95.72%
CHEMBL2243 O00519 Anandamide amidohydrolase 84.19% 97.53%
CHEMBL3310 Q96DB2 Histone deacetylase 11 84.12% 88.56%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.63% 93.03%
CHEMBL2107 P61073 C-X-C chemokine receptor type 4 83.61% 93.10%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 83.61% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.54% 86.33%
CHEMBL4224 P49759 Dual specificty protein kinase CLK1 83.37% 85.30%
CHEMBL2996 Q05655 Protein kinase C delta 83.14% 97.79%
CHEMBL1949 P62937 Cyclophilin A 83.06% 98.57%
CHEMBL221 P23219 Cyclooxygenase-1 82.36% 90.17%
CHEMBL4105838 Q96GG9 DCN1-like protein 1 82.35% 95.00%
CHEMBL2094135 Q96BI3 Gamma-secretase 81.80% 98.05%
CHEMBL3384 Q16512 Protein kinase N1 81.37% 80.71%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 81.13% 96.90%
CHEMBL253 P34972 Cannabinoid CB2 receptor 80.99% 97.25%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 80.49% 88.84%
CHEMBL4072 P07858 Cathepsin B 80.40% 93.67%

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 24970830
LOTUS LTS0124093
wikiData Q77380417