Stereumin M
| Internal ID | 4de6b783-50ae-41d7-b59d-dd1703501cfc |
| Taxonomy | Organoheterocyclic compounds > Oxanes |
| IUPAC Name | (1R,5S,8S,9R,12R,13R)-5-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecane-6,11-dione |
| SMILES (Canonical) | CC1CC(=O)C2(C3C1CC(=O)C(C3OCC2=C)C)O |
| SMILES (Isomeric) | C[C@H]1CC(=O)[C@@]2([C@@H]3[C@@H]1CC(=O)[C@@H]([C@@H]3OCC2=C)C)O |
| InChI | InChI=1S/C15H20O4/c1-7-4-12(17)15(18)8(2)6-19-14-9(3)11(16)5-10(7)13(14)15/h7,9-10,13-14,18H,2,4-6H2,1,3H3/t7-,9-,10+,13+,14-,15-/m0/s1 |
| InChI Key | WZCAALLBFMLHLR-HPKNGNGWSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H20O4 |
| Molecular Weight | 264.32 g/mol |
| Exact Mass | 264.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.20 |
| Atomic LogP (AlogP) | 1.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| (1R,5S,8S,9R,12R,13R)-5-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo[7.3.1.05,13]tridecane-6,11-dione |
| (1R,5S,8S,9R,12R,13R)-5-hydroxy-8,12-dimethyl-4-methylidene-2-oxatricyclo(7.3.1.05,13)tridecane-6,11-dione |
| RefChem:185665 |
| CHEBI:225628 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9789 | 97.89% |
| Caco-2 | - | 0.5513 | 55.13% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8011 | 80.11% |
| OATP2B1 inhibitior | - | 0.8525 | 85.25% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9571 | 95.71% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7666 | 76.66% |
| BSEP inhibitior | - | 0.8813 | 88.13% |
| P-glycoprotein inhibitior | - | 0.8536 | 85.36% |
| P-glycoprotein substrate | - | 0.7915 | 79.15% |
| CYP3A4 substrate | + | 0.5616 | 56.16% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.6476 | 64.76% |
| CYP2C9 inhibition | - | 0.8739 | 87.39% |
| CYP2C19 inhibition | - | 0.8286 | 82.86% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.7563 | 75.63% |
| CYP2C8 inhibition | - | 0.9151 | 91.51% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6538 | 65.38% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.8940 | 89.40% |
| Skin irritation | - | 0.5833 | 58.33% |
| Skin corrosion | - | 0.9323 | 93.23% |
| Ames mutagenesis | - | 0.5270 | 52.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7043 | 70.43% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.7908 | 79.08% |
| skin sensitisation | - | 0.8037 | 80.37% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7002 | 70.02% |
| Acute Oral Toxicity (c) | III | 0.4930 | 49.30% |
| Estrogen receptor binding | + | 0.6230 | 62.30% |
| Androgen receptor binding | + | 0.6377 | 63.77% |
| Thyroid receptor binding | + | 0.6231 | 62.31% |
| Glucocorticoid receptor binding | - | 0.5123 | 51.23% |
| Aromatase binding | - | 0.8026 | 80.26% |
| PPAR gamma | - | 0.7649 | 76.49% |
| Honey bee toxicity | - | 0.8202 | 82.02% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.17% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.80% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.11% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.24% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 84.54% | 86.00% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.20% | 92.94% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.18% | 91.49% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.69% | 99.23% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 83.34% | 95.72% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.67% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.54% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.96% | 86.33% |
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 | 139587857 |
| LOTUS | LTS0180850 |
| wikiData | Q77625469 |