Stereumin O
| Internal ID | 447fe8c4-6174-4188-bd27-ff1225dcddbc |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Acetals > Ketals |
| IUPAC Name | [(1R,2R,5R,9R,10S,12S,16R)-6,10,14,14-tetramethyl-4,13,15-trioxatetracyclo[7.6.1.01,12.05,16]hexadec-6-en-2-yl]methanol |
| SMILES (Canonical) | CC1CC2C3(C(COC4C3C1CC=C4C)CO)OC(O2)(C)C |
| SMILES (Isomeric) | C[C@H]1C[C@H]2[C@]3([C@@H](CO[C@@H]4[C@H]3[C@@H]1CC=C4C)CO)OC(O2)(C)C |
| InChI | InChI=1S/C18H28O4/c1-10-5-6-13-11(2)7-14-18(22-17(3,4)21-14)12(8-19)9-20-16(10)15(13)18/h5,11-16,19H,6-9H2,1-4H3/t11-,12+,13+,14-,15+,16-,18-/m0/s1 |
| InChI Key | OCXMPIIXPZZNOJ-LJCQJWCWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H28O4 |
| Molecular Weight | 308.40 g/mol |
| Exact Mass | 308.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 47.90 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 2.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| [(1R,2R,5R,9R,10S,12S,16R)-6,10,14,14-tetramethyl-4,13,15-trioxatetracyclo[7.6.1.01,12.05,16]hexadec-6-en-2-yl]methanol |
| ((1R,2R,5R,9R,10S,12S,16R)-6,10,14,14-tetramethyl-4,13,15-trioxatetracyclo(7.6.1.01,12.05,16)hexadec-6-en-2-yl)methanol |
| RefChem:185667 |
| CHEBI:207425 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9605 | 96.05% |
| Caco-2 | + | 0.7721 | 77.21% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6298 | 62.98% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.8981 | 89.81% |
| OATP1B3 inhibitior | + | 0.8862 | 88.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.6589 | 65.89% |
| P-glycoprotein inhibitior | - | 0.8916 | 89.16% |
| P-glycoprotein substrate | - | 0.6294 | 62.94% |
| CYP3A4 substrate | + | 0.5961 | 59.61% |
| CYP2C9 substrate | - | 0.8004 | 80.04% |
| CYP2D6 substrate | - | 0.7741 | 77.41% |
| CYP3A4 inhibition | - | 0.7909 | 79.09% |
| CYP2C9 inhibition | - | 0.7655 | 76.55% |
| CYP2C19 inhibition | - | 0.7744 | 77.44% |
| CYP2D6 inhibition | - | 0.9038 | 90.38% |
| CYP1A2 inhibition | - | 0.8266 | 82.66% |
| CYP2C8 inhibition | - | 0.5598 | 55.98% |
| CYP inhibitory promiscuity | - | 0.8191 | 81.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5891 | 58.91% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.9521 | 95.21% |
| Skin irritation | - | 0.8104 | 81.04% |
| Skin corrosion | - | 0.9584 | 95.84% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4139 | 41.39% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5949 | 59.49% |
| skin sensitisation | - | 0.7989 | 79.89% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8299 | 82.99% |
| Acute Oral Toxicity (c) | III | 0.5588 | 55.88% |
| Estrogen receptor binding | + | 0.8222 | 82.22% |
| Androgen receptor binding | + | 0.6190 | 61.90% |
| Thyroid receptor binding | + | 0.8246 | 82.46% |
| Glucocorticoid receptor binding | + | 0.7709 | 77.09% |
| Aromatase binding | - | 0.5096 | 50.96% |
| PPAR gamma | + | 0.5886 | 58.86% |
| Honey bee toxicity | - | 0.8482 | 84.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9410 | 94.10% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.25% | 97.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.52% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.48% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.42% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.39% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.28% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.58% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.41% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.74% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.11% | 89.00% |
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 | 139588103 |
| LOTUS | LTS0112156 |
| wikiData | Q105189642 |