Spirotenuipesine A
| Internal ID | 70a555a8-2381-49f1-9844-6895806e1fda |
| Taxonomy | Organoheterocyclic compounds > Dioxepanes > 1,3-dioxepanes |
| IUPAC Name | (1R,1'S,3R,5R,7R,8R)-3-(hydroxymethyl)-1',7-dimethylspiro[2,9-dioxatricyclo[3.3.1.03,7]nonane-8,4'-cyclohex-2-ene]-1'-ol |
| SMILES (Canonical) | CC1(CCC2(C=C1)C3OC4CC2(C(C4)(O3)CO)C)O |
| SMILES (Isomeric) | C[C@@]1(CC[C@]2(C=C1)[C@@H]3O[C@@H]4C[C@]2([C@@](C4)(O3)CO)C)O |
| InChI | InChI=1S/C15H22O4/c1-12(17)3-5-14(6-4-12)11-18-10-7-13(14,2)15(8-10,9-16)19-11/h3,5,10-11,16-17H,4,6-9H2,1-2H3/t10-,11-,12-,13-,14-,15+/m1/s1 |
| InChI Key | XEINGSGIWZSSRJ-OJVARPOJSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H22O4 |
| Molecular Weight | 266.33 g/mol |
| Exact Mass | 266.15180918 g/mol |
| Topological Polar Surface Area (TPSA) | 58.90 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 1.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| SCHEMBL12055843 |
| (1R,1'S,3R,5R,7R,8R)-3-(hydroxymethyl)-1',7-dimethylspiro[2,9-dioxatricyclo[3.3.1.03,7]nonane-8,4'-cyclohex-2-ene]-1'-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9204 | 92.04% |
| Caco-2 | + | 0.8403 | 84.03% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6574 | 65.74% |
| OATP2B1 inhibitior | - | 0.8551 | 85.51% |
| OATP1B1 inhibitior | + | 0.9137 | 91.37% |
| OATP1B3 inhibitior | + | 0.9305 | 93.05% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6951 | 69.51% |
| BSEP inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | - | 0.9506 | 95.06% |
| P-glycoprotein substrate | - | 0.8063 | 80.63% |
| CYP3A4 substrate | + | 0.5711 | 57.11% |
| CYP2C9 substrate | - | 0.7991 | 79.91% |
| CYP2D6 substrate | - | 0.8031 | 80.31% |
| CYP3A4 inhibition | - | 0.8812 | 88.12% |
| CYP2C9 inhibition | - | 0.9235 | 92.35% |
| CYP2C19 inhibition | - | 0.9119 | 91.19% |
| CYP2D6 inhibition | - | 0.9535 | 95.35% |
| CYP1A2 inhibition | - | 0.8749 | 87.49% |
| CYP2C8 inhibition | - | 0.7929 | 79.29% |
| CYP inhibitory promiscuity | - | 0.9346 | 93.46% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5305 | 53.05% |
| Eye corrosion | - | 0.9925 | 99.25% |
| Eye irritation | - | 0.8651 | 86.51% |
| Skin irritation | - | 0.5759 | 57.59% |
| Skin corrosion | - | 0.9413 | 94.13% |
| Ames mutagenesis | - | 0.5637 | 56.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6261 | 62.61% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6304 | 63.04% |
| skin sensitisation | - | 0.9191 | 91.91% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.4744 | 47.44% |
| Acute Oral Toxicity (c) | I | 0.5576 | 55.76% |
| Estrogen receptor binding | - | 0.6125 | 61.25% |
| Androgen receptor binding | + | 0.7107 | 71.07% |
| Thyroid receptor binding | + | 0.6680 | 66.80% |
| Glucocorticoid receptor binding | - | 0.4812 | 48.12% |
| Aromatase binding | + | 0.5299 | 52.99% |
| PPAR gamma | - | 0.5795 | 57.95% |
| Honey bee toxicity | - | 0.8240 | 82.40% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9070 | 90.70% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.92% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.83% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.17% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.31% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.48% | 100.00% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 85.18% | 95.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.95% | 89.63% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 84.04% | 95.83% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.43% | 97.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.08% | 96.61% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.01% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.14% | 86.33% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.81% | 96.77% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.07% | 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 | 11471114 |
| LOTUS | LTS0016452 |
| wikiData | Q77516790 |