Stereumin A
| Internal ID | eab2802e-6c03-4b25-8482-8cb3a7f607ef |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (3aR,5S,5aR,7S,9aR,9bS)-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzofuran-3a,7,9b-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O4/c1-8-4-12-11(5-13(8)16)9(2)6-14(17)15(12,18)10(3)7-19-14/h4,9,11-13,16-18H,3,5-7H2,1-2H3/t9-,11+,12-,13-,14+,15+/m0/s1 |
| InChI Key | NKEGBJQNBIHVLT-VSDVIHSJSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 69.90 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| (3aR,5S,5aR,7S,9aR,9bS)-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo(e)(1)benzofuran-3a,7,9b-triol |
| (3aR,5S,5aR,7S,9aR,9bS)-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzofuran-3a,7,9b-triol |
| RefChem:185657 |
| 1026105-62-3 |
| CHEBI:201076 |
| (3aR,5S,5aR,7S,9aR,9bS)-5,8-dimethyl-1-methylidene-4,5,5a,6,7,9a-hexahydrobenzo[e][1]benzouran-3a,7,9b-triol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9732 | 97.32% |
| Caco-2 | - | 0.5555 | 55.55% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6387 | 63.87% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.9216 | 92.16% |
| OATP1B3 inhibitior | + | 0.9585 | 95.85% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | - | 0.9389 | 93.89% |
| P-glycoprotein substrate | - | 0.6974 | 69.74% |
| CYP3A4 substrate | + | 0.5772 | 57.72% |
| CYP2C9 substrate | - | 0.5947 | 59.47% |
| CYP2D6 substrate | - | 0.8079 | 80.79% |
| CYP3A4 inhibition | - | 0.8593 | 85.93% |
| CYP2C9 inhibition | - | 0.8723 | 87.23% |
| CYP2C19 inhibition | - | 0.8114 | 81.14% |
| CYP2D6 inhibition | - | 0.9100 | 91.00% |
| CYP1A2 inhibition | - | 0.8155 | 81.55% |
| CYP2C8 inhibition | - | 0.8234 | 82.34% |
| CYP inhibitory promiscuity | - | 0.9086 | 90.86% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5500 | 55.00% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9065 | 90.65% |
| Skin irritation | - | 0.5803 | 58.03% |
| Skin corrosion | - | 0.9325 | 93.25% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7226 | 72.26% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7449 | 74.49% |
| skin sensitisation | - | 0.8291 | 82.91% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | I | 0.3564 | 35.64% |
| Estrogen receptor binding | - | 0.4832 | 48.32% |
| Androgen receptor binding | + | 0.5786 | 57.86% |
| Thyroid receptor binding | + | 0.6811 | 68.11% |
| Glucocorticoid receptor binding | + | 0.6854 | 68.54% |
| Aromatase binding | - | 0.5325 | 53.25% |
| PPAR gamma | - | 0.5919 | 59.19% |
| Honey bee toxicity | - | 0.7526 | 75.26% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9933 | 99.33% |
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 | 91.67% | 91.11% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 88.03% | 94.80% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 88.00% | 86.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.24% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.79% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.99% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.74% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.70% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.32% | 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 | 24862061 |
| LOTUS | LTS0099468 |
| wikiData | Q77281156 |