5-Hydroxy-9-methylstreptimidone
| Internal ID | 30ec6a79-ca4a-4fda-bd72-30b5c38c84a3 |
| Taxonomy | Organoheterocyclic compounds > Piperidines > Piperidinones > Piperidinediones |
| IUPAC Name | 4-[(6E,8Z)-2,5-dihydroxy-5,7-dimethyl-4-oxodeca-6,8-dienyl]piperidine-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25NO5/c1-4-5-11(2)10-17(3,23)14(20)9-13(19)6-12-7-15(21)18-16(22)8-12/h4-5,10,12-13,19,23H,6-9H2,1-3H3,(H,18,21,22)/b5-4-,11-10+ |
| InChI Key | OTCGXJRNGOQUDA-JWPKELMXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H25NO5 |
| Molecular Weight | 323.40 g/mol |
| Exact Mass | 323.17327290 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 1.02 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| 4-[(6E,8Z)-2,5-Dihydroxy-5,7-dimethyl-4-oxodeca-6,8-dienyl]piperidine-2,6-dione |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9701 | 97.01% |
| Caco-2 | - | 0.7351 | 73.51% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6550 | 65.50% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9123 | 91.23% |
| OATP1B3 inhibitior | + | 0.9458 | 94.58% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5920 | 59.20% |
| P-glycoprotein inhibitior | - | 0.8444 | 84.44% |
| P-glycoprotein substrate | + | 0.5169 | 51.69% |
| CYP3A4 substrate | + | 0.5529 | 55.29% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8739 | 87.39% |
| CYP3A4 inhibition | - | 0.9757 | 97.57% |
| CYP2C9 inhibition | - | 0.9074 | 90.74% |
| CYP2C19 inhibition | - | 0.8844 | 88.44% |
| CYP2D6 inhibition | - | 0.9161 | 91.61% |
| CYP1A2 inhibition | - | 0.9333 | 93.33% |
| CYP2C8 inhibition | - | 0.8455 | 84.55% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9128 | 91.28% |
| Carcinogenicity (trinary) | Non-required | 0.6054 | 60.54% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.9499 | 94.99% |
| Skin irritation | - | 0.7060 | 70.60% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7200 | 72.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7395 | 73.95% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5198 | 51.98% |
| skin sensitisation | - | 0.8449 | 84.49% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.6567 | 65.67% |
| Acute Oral Toxicity (c) | III | 0.4637 | 46.37% |
| Estrogen receptor binding | + | 0.6943 | 69.43% |
| Androgen receptor binding | - | 0.5560 | 55.60% |
| Thyroid receptor binding | + | 0.5858 | 58.58% |
| Glucocorticoid receptor binding | - | 0.5567 | 55.67% |
| Aromatase binding | - | 0.5141 | 51.41% |
| PPAR gamma | + | 0.6554 | 65.54% |
| Honey bee toxicity | - | 0.8573 | 85.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| Fish aquatic toxicity | - | 0.7610 | 76.10% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.87% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.44% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.50% | 85.14% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 94.45% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.28% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.47% | 98.95% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 87.46% | 90.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.24% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.13% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.13% | 83.82% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.02% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.11% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10314119 |
| LOTUS | LTS0181579 |
| wikiData | Q77382508 |