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Microcyclamide GL582

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 3b79f92e-3372-4b14-a1ed-23a4d132330c
Taxonomy Organoheterocyclic compounds > Azoles > Imidazoles > Substituted imidazoles > N-substituted imidazoles
IUPAC Name (4S,11S,18R)-11-[(2S)-butan-2-yl]-4,7-dimethyl-18-[(3-methylimidazol-4-yl)methyl]-6-oxa-13,20-dithia-3,10,17,22,23,24-hexazatetracyclo[17.2.1.15,8.112,15]tetracosa-1(21),5(24),7,12(23),14,19(22)-hexaene-2,9,16-trione
SMILES (Canonical) CCC(C)C1C2=NC(=CS2)C(=O)NC(C3=NC(=CS3)C(=O)NC(C4=NC(=C(O4)C)C(=O)N1)C)CC5=CN=CN5C
SMILES (Isomeric) CC[C@H](C)[C@H]1C2=NC(=CS2)C(=O)N[C@@H](C3=NC(=CS3)C(=O)N[C@H](C4=NC(=C(O4)C)C(=O)N1)C)CC5=CN=CN5C
InChI InChI=1S/C26H30N8O4S2/c1-6-12(2)19-26-31-18(10-40-26)22(36)29-16(7-15-8-27-11-34(15)5)25-30-17(9-39-25)21(35)28-13(3)24-33-20(14(4)38-24)23(37)32-19/h8-13,16,19H,6-7H2,1-5H3,(H,28,35)(H,29,36)(H,32,37)/t12-,13-,16+,19-/m0/s1
InChI Key VJNFZONNMHDIHW-MCBIMKKHSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C26H30N8O4S2
Molecular Weight 582.70 g/mol
Exact Mass 582.18314382 g/mol
Topological Polar Surface Area (TPSA) 213.00 Ų
XlogP 2.50
Atomic LogP (AlogP) 3.66
H-Bond Acceptor 11
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of Microcyclamide GL582

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9184 91.84%
Caco-2 - 0.8243 82.43%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability + 0.5286 52.86%
Subcellular localzation Nucleus 0.3885 38.85%
OATP2B1 inhibitior - 0.5711 57.11%
OATP1B1 inhibitior + 0.8611 86.11%
OATP1B3 inhibitior + 0.9316 93.16%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8250 82.50%
BSEP inhibitior + 0.9371 93.71%
P-glycoprotein inhibitior + 0.7826 78.26%
P-glycoprotein substrate + 0.6626 66.26%
CYP3A4 substrate + 0.6131 61.31%
CYP2C9 substrate - 0.8000 80.00%
CYP2D6 substrate - 0.8945 89.45%
CYP3A4 inhibition - 0.6524 65.24%
CYP2C9 inhibition - 0.7310 73.10%
CYP2C19 inhibition - 0.7403 74.03%
CYP2D6 inhibition - 0.8887 88.87%
CYP1A2 inhibition - 0.6478 64.78%
CYP2C8 inhibition + 0.5862 58.62%
CYP inhibitory promiscuity - 0.9463 94.63%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.7500 75.00%
Carcinogenicity (trinary) Non-required 0.6010 60.10%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.9518 95.18%
Skin irritation - 0.7654 76.54%
Skin corrosion - 0.9233 92.33%
Ames mutagenesis + 0.5400 54.00%
Human Ether-a-go-go-Related Gene inhibition + 0.6875 68.75%
Micronuclear + 0.8500 85.00%
Hepatotoxicity + 0.6625 66.25%
skin sensitisation - 0.8561 85.61%
Respiratory toxicity + 0.7333 73.33%
Reproductive toxicity + 0.7444 74.44%
Mitochondrial toxicity + 0.8375 83.75%
Nephrotoxicity - 0.8425 84.25%
Acute Oral Toxicity (c) III 0.6059 60.59%
Estrogen receptor binding + 0.7240 72.40%
Androgen receptor binding + 0.6700 67.00%
Thyroid receptor binding + 0.6886 68.86%
Glucocorticoid receptor binding + 0.7098 70.98%
Aromatase binding + 0.6301 63.01%
PPAR gamma + 0.6936 69.36%
Honey bee toxicity - 0.8088 80.88%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.5800 58.00%
Fish aquatic toxicity + 0.7571 75.71%

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 97.08% 98.95%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.47% 96.09%
CHEMBL1937 Q92769 Histone deacetylase 2 95.16% 94.75%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.38% 94.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 93.00% 89.34%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.21% 86.33%
CHEMBL5409 Q8TDU6 G-protein coupled bile acid receptor 1 92.17% 93.65%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.46% 99.23%
CHEMBL1293277 O15118 Niemann-Pick C1 protein 88.78% 81.11%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 87.95% 95.17%
CHEMBL4803 P29474 Nitric-oxide synthase, endothelial 87.90% 86.00%
CHEMBL3401 O75469 Pregnane X receptor 87.56% 94.73%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 87.38% 93.03%
CHEMBL4072 P07858 Cathepsin B 86.91% 93.67%
CHEMBL2243 O00519 Anandamide amidohydrolase 86.79% 97.53%
CHEMBL2850 P49840 Glycogen synthase kinase-3 alpha 86.11% 88.84%
CHEMBL2717 Q9HCR9 Phosphodiesterase 11A 86.10% 85.00%
CHEMBL255 P29275 Adenosine A2b receptor 84.96% 98.59%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 84.45% 90.71%
CHEMBL253 P34972 Cannabinoid CB2 receptor 84.37% 97.25%
CHEMBL235 P37231 Peroxisome proliferator-activated receptor gamma 84.19% 95.39%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 83.66% 100.00%
CHEMBL1949 P62937 Cyclophilin A 83.04% 98.57%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 82.99% 85.11%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 82.73% 93.00%
CHEMBL2424504 P29375 Lysine-specific demethylase 5A 82.01% 99.23%
CHEMBL2378 P30307 Dual specificity phosphatase Cdc25C 81.94% 96.67%
CHEMBL215 P09917 Arachidonate 5-lipoxygenase 81.68% 92.68%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 81.40% 95.56%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 81.17% 96.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 16717178
LOTUS LTS0200144
wikiData Q104246386