Sclerotiotide A
| Internal ID | a6919531-8d8d-4c5b-b63e-1cb07936b045 |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (2E,4E,6E)-N-[(3S,6S,9S)-3,4-dimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4,6-trienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H34N4O4/c1-6-7-8-9-10-13-18(27)24-17-12-11-14-23-20(28)16(4)26(5)22(30)19(15(2)3)25-21(17)29/h6-10,13,15-17,19H,11-12,14H2,1-5H3,(H,23,28)(H,24,27)(H,25,29)/b7-6+,9-8+,13-10+/t16-,17-,19-/m0/s1 |
| InChI Key | ZRECDKRYGORPRG-VUOPYGPLSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C22H34N4O4 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.25800558 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.06 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEMBL1163596 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6398 | 63.98% |
| Caco-2 | - | 0.7268 | 72.68% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Nucleus | 0.3815 | 38.15% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8762 | 87.62% |
| OATP1B3 inhibitior | + | 0.9266 | 92.66% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5171 | 51.71% |
| P-glycoprotein inhibitior | - | 0.4824 | 48.24% |
| P-glycoprotein substrate | + | 0.6461 | 64.61% |
| CYP3A4 substrate | + | 0.5995 | 59.95% |
| CYP2C9 substrate | - | 0.8303 | 83.03% |
| CYP2D6 substrate | - | 0.8911 | 89.11% |
| CYP3A4 inhibition | - | 0.7091 | 70.91% |
| CYP2C9 inhibition | - | 0.8906 | 89.06% |
| CYP2C19 inhibition | - | 0.8851 | 88.51% |
| CYP2D6 inhibition | - | 0.9371 | 93.71% |
| CYP1A2 inhibition | - | 0.9154 | 91.54% |
| CYP2C8 inhibition | - | 0.8074 | 80.74% |
| CYP inhibitory promiscuity | - | 0.9828 | 98.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6220 | 62.20% |
| Eye corrosion | - | 0.9744 | 97.44% |
| Eye irritation | - | 0.9905 | 99.05% |
| Skin irritation | - | 0.7612 | 76.12% |
| Skin corrosion | - | 0.9114 | 91.14% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8460 | 84.60% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.5430 | 54.30% |
| skin sensitisation | - | 0.8803 | 88.03% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.6889 | 68.89% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7229 | 72.29% |
| Acute Oral Toxicity (c) | III | 0.6445 | 64.45% |
| Estrogen receptor binding | - | 0.6280 | 62.80% |
| Androgen receptor binding | - | 0.4858 | 48.58% |
| Thyroid receptor binding | + | 0.5312 | 53.12% |
| Glucocorticoid receptor binding | - | 0.5918 | 59.18% |
| Aromatase binding | - | 0.6827 | 68.27% |
| PPAR gamma | - | 0.5421 | 54.21% |
| Honey bee toxicity | - | 0.8902 | 89.02% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.7877 | 78.77% |
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 | 97.04% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 95.06% | 90.08% |
| CHEMBL4072 | P07858 | Cathepsin B | 93.38% | 93.67% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.75% | 97.25% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 91.41% | 91.03% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.06% | 94.75% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.47% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.81% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.01% | 89.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.14% | 93.03% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 84.56% | 92.12% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 84.31% | 94.66% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.27% | 96.47% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 84.25% | 92.97% |
| CHEMBL268 | P43235 | Cathepsin K | 83.67% | 96.85% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 83.04% | 96.31% |
| CHEMBL4616 | Q92847 | Ghrelin receptor | 82.79% | 92.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.53% | 92.50% |
| CHEMBL3392948 | Q9NP59 | Solute carrier family 40 member 1 | 82.16% | 95.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.44% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.34% | 99.23% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.23% | 90.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.91% | 89.34% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.84% | 96.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.80% | 92.88% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 80.69% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.35% | 91.11% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 80.32% | 94.50% |
| CHEMBL1949 | P62937 | Cyclophilin A | 80.15% | 98.57% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 80.10% | 90.24% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46849843 |
| LOTUS | LTS0202834 |
| wikiData | Q77520961 |