(1-Methyl-4-propan-2-ylidenespiro[4.5]dec-8-en-8-yl)methanol
| Internal ID | a58a71ca-d1a0-477f-a35e-daf3db115c05 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | (1-methyl-4-propan-2-ylidenespiro[4.5]dec-8-en-8-yl)methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24O/c1-11(2)14-5-4-12(3)15(14)8-6-13(10-16)7-9-15/h6,12,16H,4-5,7-10H2,1-3H3 |
| InChI Key | BQHRDXJFXULIGH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24O |
| Molecular Weight | 220.35 g/mol |
| Exact Mass | 220.182715385 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1-Methyl-4-propan-2-ylidenespiro[4.5]dec-8-en-8-yl)methanol](https://plantaedb.com/storage/docs/compounds/2023/11/1-methyl-4-propan-2-ylidenespiro45dec-8-en-8-ylmethanol.jpg "2D Structure of (1-Methyl-4-propan-2-ylidenespiro[4.5]dec-8-en-8-yl)methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.8680 | 86.80% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.8040 | 80.40% |
| OATP2B1 inhibitior | - | 0.8497 | 84.97% |
| OATP1B1 inhibitior | + | 0.9411 | 94.11% |
| OATP1B3 inhibitior | + | 0.8416 | 84.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.7969 | 79.69% |
| P-glycoprotein inhibitior | - | 0.9403 | 94.03% |
| P-glycoprotein substrate | - | 0.7573 | 75.73% |
| CYP3A4 substrate | + | 0.5122 | 51.22% |
| CYP2C9 substrate | - | 0.7926 | 79.26% |
| CYP2D6 substrate | - | 0.7703 | 77.03% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | - | 0.6563 | 65.63% |
| CYP2C19 inhibition | - | 0.7844 | 78.44% |
| CYP2D6 inhibition | - | 0.9070 | 90.70% |
| CYP1A2 inhibition | - | 0.8790 | 87.90% |
| CYP2C8 inhibition | - | 0.8155 | 81.55% |
| CYP inhibitory promiscuity | - | 0.7111 | 71.11% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9273 | 92.73% |
| Eye irritation | + | 0.6442 | 64.42% |
| Skin irritation | - | 0.5931 | 59.31% |
| Skin corrosion | - | 0.9720 | 97.20% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3807 | 38.07% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5149 | 51.49% |
| skin sensitisation | + | 0.7936 | 79.36% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.8308 | 83.08% |
| Acute Oral Toxicity (c) | III | 0.6794 | 67.94% |
| Estrogen receptor binding | - | 0.9112 | 91.12% |
| Androgen receptor binding | - | 0.6247 | 62.47% |
| Thyroid receptor binding | - | 0.6907 | 69.07% |
| Glucocorticoid receptor binding | - | 0.6980 | 69.80% |
| Aromatase binding | - | 0.7642 | 76.42% |
| PPAR gamma | - | 0.7993 | 79.93% |
| Honey bee toxicity | - | 0.9358 | 93.58% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9855 | 98.55% |
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 | 98.11% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.43% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.14% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.76% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL4072 | P07858 | Cathepsin B | 82.21% | 93.67% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.63% | 95.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.51% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.40% | 95.93% |
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| PubChem | 101418958 |
| LOTUS | LTS0036482 |
| wikiData | Q104944345 |