2',5,7,7-Tetramethylspiro[6-oxabicyclo[3.2.1]octane-4,1'-cyclopentane]
| Internal ID | 9ed27f41-5758-4992-81bb-c4b0b56e3c72 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Monoterpenoids > Iridoids and derivatives |
| IUPAC Name | 2',5,7,7-tetramethylspiro[6-oxabicyclo[3.2.1]octane-4,1'-cyclopentane] |
| SMILES (Canonical) | CC1CCCC12CCC3CC2(OC3(C)C)C |
| SMILES (Isomeric) | CC1CCCC12CCC3CC2(OC3(C)C)C |
| InChI | InChI=1S/C15H26O/c1-11-6-5-8-15(11)9-7-12-10-14(15,4)16-13(12,2)3/h11-12H,5-10H2,1-4H3 |
| InChI Key | GDJWQUONMCBBIO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.16 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 2',5,7,7-Tetramethylspiro[6-oxabicyclo[3.2.1]octane-4,1'-cyclopentane]](https://plantaedb.com/storage/docs/compounds/2023/11/2577-tetramethylspiro6-oxabicyclo321octane-41-cyclopentane.jpg "2D Structure of 2',5,7,7-Tetramethylspiro[6-oxabicyclo[3.2.1]octane-4,1'-cyclopentane]")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8911 | 89.11% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.5351 | 53.51% |
| OATP2B1 inhibitior | - | 0.8456 | 84.56% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9576 | 95.76% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9104 | 91.04% |
| P-glycoprotein inhibitior | - | 0.9333 | 93.33% |
| P-glycoprotein substrate | - | 0.8959 | 89.59% |
| CYP3A4 substrate | + | 0.5540 | 55.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7587 | 75.87% |
| CYP3A4 inhibition | - | 0.9632 | 96.32% |
| CYP2C9 inhibition | - | 0.7840 | 78.40% |
| CYP2C19 inhibition | - | 0.6689 | 66.89% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.7772 | 77.72% |
| CYP2C8 inhibition | - | 0.8370 | 83.70% |
| CYP inhibitory promiscuity | - | 0.9231 | 92.31% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5877 | 58.77% |
| Eye corrosion | - | 0.7903 | 79.03% |
| Eye irritation | + | 0.8878 | 88.78% |
| Skin irritation | - | 0.5409 | 54.09% |
| Skin corrosion | - | 0.9550 | 95.50% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6887 | 68.87% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6611 | 66.11% |
| skin sensitisation | + | 0.6327 | 63.27% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.4736 | 47.36% |
| Acute Oral Toxicity (c) | III | 0.7988 | 79.88% |
| Estrogen receptor binding | - | 0.6145 | 61.45% |
| Androgen receptor binding | - | 0.5151 | 51.51% |
| Thyroid receptor binding | - | 0.5436 | 54.36% |
| Glucocorticoid receptor binding | - | 0.6825 | 68.25% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7611 | 76.11% |
| Honey bee toxicity | - | 0.8552 | 85.52% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8242 | 82.42% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.52% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.89% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.95% | 97.09% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.79% | 99.18% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 87.66% | 95.38% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.11% | 96.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.85% | 97.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.40% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.34% | 91.11% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.91% | 95.50% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 82.89% | 99.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.79% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.22% | 98.10% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.01% | 92.94% |
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 | 163192676 |
| LOTUS | LTS0156468 |
| wikiData | Q105006744 |