Aerucyclamide D
| Internal ID | 21432740-b8d4-418b-a7e8-cefdd293f89b |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Peptides > Cyclic peptides |
| IUPAC Name | (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-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/C26H30N6O4S3/c1-14-21-24(35)27-11-20-28-18(12-38-20)22(33)29-16(8-9-37-2)26-31-19(13-39-26)23(34)30-17(25(32-21)36-14)10-15-6-4-3-5-7-15/h3-7,12,14,16-17,19,21H,8-11,13H2,1-2H3,(H,27,35)(H,29,33)(H,30,34)/t14-,16+,17+,19+,21+/m1/s1 |
| InChI Key | MLBROOJXUZKDHY-PKPICYNOSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C26H30N6O4S3 |
| Molecular Weight | 586.80 g/mol |
| Exact Mass | 586.14906698 g/mol |
| Topological Polar Surface Area (TPSA) | 213.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.05 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| DTXSID101046638 |
| (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-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 |
| (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulfanylethyl)-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 |
| RefChem:109873 |
| DTXCID201528459 |
| 1091615-28-9 |
| CHEMBL584196 |
| SCHEMBL29885365 |
| CHEBI:202045 |
| (1R,4S,7R,8S,18S)-4-benzyl-7-methyl-18-(2-methylsulanylethyl)-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 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9184 | 91.84% |
| Caco-2 | - | 0.8432 | 84.32% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4812 | 48.12% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9364 | 93.64% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.9439 | 94.39% |
| P-glycoprotein inhibitior | + | 0.7952 | 79.52% |
| P-glycoprotein substrate | + | 0.7642 | 76.42% |
| CYP3A4 substrate | + | 0.6762 | 67.62% |
| CYP2C9 substrate | - | 0.5981 | 59.81% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.9275 | 92.75% |
| CYP2C9 inhibition | - | 0.7331 | 73.31% |
| CYP2C19 inhibition | - | 0.7686 | 76.86% |
| CYP2D6 inhibition | - | 0.8602 | 86.02% |
| CYP1A2 inhibition | - | 0.7167 | 71.67% |
| CYP2C8 inhibition | + | 0.8035 | 80.35% |
| CYP inhibitory promiscuity | - | 0.9356 | 93.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6445 | 64.45% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9631 | 96.31% |
| Skin irritation | - | 0.7636 | 76.36% |
| Skin corrosion | - | 0.9185 | 91.85% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6475 | 64.75% |
| Micronuclear | + | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.8467 | 84.67% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7932 | 79.32% |
| Acute Oral Toxicity (c) | III | 0.6159 | 61.59% |
| Estrogen receptor binding | + | 0.7388 | 73.88% |
| Androgen receptor binding | + | 0.6897 | 68.97% |
| Thyroid receptor binding | + | 0.5547 | 55.47% |
| Glucocorticoid receptor binding | + | 0.5945 | 59.45% |
| Aromatase binding | + | 0.5725 | 57.25% |
| PPAR gamma | + | 0.6665 | 66.65% |
| Honey bee toxicity | - | 0.7422 | 74.22% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | - | 0.4482 | 44.82% |
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 |
|---|---|---|---|---|
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 96.65% | 95.72% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.85% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.65% | 90.17% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 93.47% | 97.64% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.88% | 85.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 91.93% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.67% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.67% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.22% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.21% | 94.73% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 87.52% | 93.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.46% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.33% | 96.09% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.51% | 95.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.28% | 90.08% |
| CHEMBL4447 | Q9Y337 | Kallikrein 5 | 82.97% | 87.50% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.39% | 93.00% |
| CHEMBL5678 | P34947 | G protein-coupled receptor kinase 5 | 80.89% | 88.00% |
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.
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| There are no matching plants. |
| PubChem | 25156432 |
| LOTUS | LTS0134104 |
| wikiData | Q77368832 |