(1R,2S,5R,8S)-2,8-dimethyl-4-methylidenespiro[10-oxatricyclo[6.2.1.01,6]undec-6-ene-3,1'-cyclopropane]-2,5-diol
| Internal ID | 1b718939-eb77-49f2-9cae-0fe7d8e52f8c |
| Taxonomy | Organoheterocyclic compounds > Pyrans |
| IUPAC Name | (1R,2S,5R,8S)-2,8-dimethyl-4-methylidenespiro[10-oxatricyclo[6.2.1.01,6]undec-6-ene-3,1'-cyclopropane]-2,5-diol |
| SMILES (Canonical) | CC12CC3(C(=C1)C(C(=C)C4(C3(C)O)CC4)O)OC2 |
| SMILES (Isomeric) | C[C@]12C[C@]3(C(=C1)[C@@H](C(=C)C4([C@]3(C)O)CC4)O)OC2 |
| InChI | InChI=1S/C15H20O3/c1-9-11(16)10-6-12(2)7-15(10,18-8-12)13(3,17)14(9)4-5-14/h6,11,16-17H,1,4-5,7-8H2,2-3H3/t11-,12-,13+,15-/m1/s1 |
| InChI Key | WLMXEYUIRPFYIT-GUIRCDHDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H20O3 |
| Molecular Weight | 248.32 g/mol |
| Exact Mass | 248.14124450 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 0.10 |
| Atomic LogP (AlogP) | 1.55 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (1R,2S,5R,8S)-2,8-dimethyl-4-methylidenespiro[10-oxatricyclo[6.2.1.01,6]undec-6-ene-3,1'-cyclopropane]-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/540870e0-85d8-11ee-958c-3dc4d3436aa0.jpg "2D Structure of (1R,2S,5R,8S)-2,8-dimethyl-4-methylidenespiro[10-oxatricyclo[6.2.1.01,6]undec-6-ene-3,1'-cyclopropane]-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9881 | 98.81% |
| Caco-2 | + | 0.6813 | 68.13% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6912 | 69.12% |
| OATP2B1 inhibitior | - | 0.8559 | 85.59% |
| OATP1B1 inhibitior | + | 0.9229 | 92.29% |
| OATP1B3 inhibitior | + | 0.9673 | 96.73% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7302 | 73.02% |
| BSEP inhibitior | - | 0.8121 | 81.21% |
| P-glycoprotein inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein substrate | - | 0.7820 | 78.20% |
| CYP3A4 substrate | + | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 0.5936 | 59.36% |
| CYP2D6 substrate | - | 0.7531 | 75.31% |
| CYP3A4 inhibition | - | 0.8028 | 80.28% |
| CYP2C9 inhibition | - | 0.8163 | 81.63% |
| CYP2C19 inhibition | - | 0.7838 | 78.38% |
| CYP2D6 inhibition | - | 0.9048 | 90.48% |
| CYP1A2 inhibition | - | 0.6394 | 63.94% |
| CYP2C8 inhibition | - | 0.8046 | 80.46% |
| CYP inhibitory promiscuity | - | 0.7563 | 75.63% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5388 | 53.88% |
| Eye corrosion | - | 0.9862 | 98.62% |
| Eye irritation | - | 0.7583 | 75.83% |
| Skin irritation | - | 0.6268 | 62.68% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.5070 | 50.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4915 | 49.15% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6303 | 63.03% |
| skin sensitisation | - | 0.8106 | 81.06% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6987 | 69.87% |
| Acute Oral Toxicity (c) | III | 0.4862 | 48.62% |
| Estrogen receptor binding | - | 0.6306 | 63.06% |
| Androgen receptor binding | + | 0.7290 | 72.90% |
| Thyroid receptor binding | - | 0.5700 | 57.00% |
| Glucocorticoid receptor binding | - | 0.6090 | 60.90% |
| Aromatase binding | + | 0.5314 | 53.14% |
| PPAR gamma | - | 0.7012 | 70.12% |
| Honey bee toxicity | - | 0.9200 | 92.00% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5232 | 52.32% |
| Fish aquatic toxicity | + | 0.9802 | 98.02% |
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 | 96.15% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.97% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.02% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.88% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.18% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.44% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162992869 |
| LOTUS | LTS0107286 |
| wikiData | Q105308073 |