Sclerotiotide H/I/J/K
| Internal ID | 571778fb-a416-4f96-a375-c3feed94138e |
| Taxonomy | Phenylpropanoids and polyketides > Macrolactams |
| IUPAC Name | (2E,4E)-6,7-dihydroxy-N-[(3S,6S,9S)-3,4,7-trimethyl-2,5,8-trioxo-6-propan-2-yl-1,4,7-triazacyclododec-9-yl]octa-2,4-dienamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H38N4O6/c1-14(2)20-23(33)26(5)15(3)21(31)24-13-9-10-17(22(32)27(20)6)25-19(30)12-8-7-11-18(29)16(4)28/h7-8,11-12,14-18,20,28-29H,9-10,13H2,1-6H3,(H,24,31)(H,25,30)/b11-7+,12-8+/t15-,16?,17-,18?,20-/m0/s1 |
| InChI Key | DMCVGIKLKNPCAA-HIDOQYIDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H38N4O6 |
| Molecular Weight | 466.60 g/mol |
| Exact Mass | 466.27913494 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | -0.43 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.6458 | 64.58% |
| Caco-2 | - | 0.7696 | 76.96% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4052 | 40.52% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8960 | 89.60% |
| OATP1B3 inhibitior | + | 0.9200 | 92.00% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.7718 | 77.18% |
| P-glycoprotein inhibitior | - | 0.5098 | 50.98% |
| P-glycoprotein substrate | + | 0.6224 | 62.24% |
| CYP3A4 substrate | + | 0.6323 | 63.23% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8797 | 87.97% |
| CYP3A4 inhibition | - | 0.6572 | 65.72% |
| CYP2C9 inhibition | - | 0.8936 | 89.36% |
| CYP2C19 inhibition | - | 0.9156 | 91.56% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.9294 | 92.94% |
| CYP2C8 inhibition | - | 0.7925 | 79.25% |
| CYP inhibitory promiscuity | - | 0.9899 | 98.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6335 | 63.35% |
| Eye corrosion | - | 0.9814 | 98.14% |
| Eye irritation | - | 0.9695 | 96.95% |
| Skin irritation | - | 0.7501 | 75.01% |
| Skin corrosion | - | 0.9147 | 91.47% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6784 | 67.84% |
| Micronuclear | + | 0.7100 | 71.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.8774 | 87.74% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7260 | 72.60% |
| Acute Oral Toxicity (c) | III | 0.6438 | 64.38% |
| Estrogen receptor binding | - | 0.5316 | 53.16% |
| Androgen receptor binding | - | 0.5137 | 51.37% |
| Thyroid receptor binding | + | 0.5203 | 52.03% |
| Glucocorticoid receptor binding | - | 0.4816 | 48.16% |
| Aromatase binding | - | 0.5766 | 57.66% |
| PPAR gamma | + | 0.5174 | 51.74% |
| Honey bee toxicity | - | 0.8834 | 88.34% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | - | 0.8811 | 88.11% |
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 | 97.90% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.08% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.42% | 97.25% |
| CHEMBL1907598 | P05106 | Integrin alpha-V/beta-3 | 94.30% | 95.71% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 92.35% | 91.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.78% | 85.14% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 89.73% | 93.03% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 88.39% | 92.12% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 88.12% | 90.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.02% | 95.71% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.60% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.58% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.15% | 96.47% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 86.08% | 90.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.92% | 89.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.31% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.78% | 99.23% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.78% | 90.24% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.57% | 93.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.08% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.01% | 94.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.83% | 94.45% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 82.71% | 94.66% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.67% | 93.56% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 81.87% | 92.88% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.36% | 89.34% |
| CHEMBL213 | P08588 | Beta-1 adrenergic receptor | 80.93% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.51% | 91.24% |
| CHEMBL1075317 | P61964 | WD repeat-containing protein 5 | 80.10% | 96.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46850008 |
| LOTUS | LTS0161193 |
| wikiData | Q77484182 |