1-Methyl-8-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-7-ol
| Internal ID | 03a3b4e3-ab98-4ce1-af31-ec2e6f1d560e |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 1-methyl-8-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-7-ol |
| SMILES (Canonical) | CC1CCC(C12CC(C(=C)C=C2)O)C(C)C |
| SMILES (Isomeric) | CC1CCC(C12CC(C(=C)C=C2)O)C(C)C |
| InChI | InChI=1S/C15H24O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7-8,10,12-14,16H,3,5-6,9H2,1-2,4H3 |
| InChI Key | QLUSLBMNADHHII-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 | 4.10 |
| Atomic LogP (AlogP) | 3.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-Methyl-8-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-7-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1-methyl-8-methylidene-4-propan-2-ylspiro45dec-9-en-7-ol.jpg "2D Structure of 1-Methyl-8-methylidene-4-propan-2-ylspiro[4.5]dec-9-en-7-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7358 | 73.58% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.6596 | 65.96% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9274 | 92.74% |
| OATP1B3 inhibitior | - | 0.3648 | 36.48% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9714 | 97.14% |
| P-glycoprotein inhibitior | - | 0.9555 | 95.55% |
| P-glycoprotein substrate | - | 0.6979 | 69.79% |
| CYP3A4 substrate | - | 0.5084 | 50.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7679 | 76.79% |
| CYP3A4 inhibition | - | 0.8825 | 88.25% |
| CYP2C9 inhibition | - | 0.9135 | 91.35% |
| CYP2C19 inhibition | - | 0.8928 | 89.28% |
| CYP2D6 inhibition | - | 0.9578 | 95.78% |
| CYP1A2 inhibition | - | 0.8695 | 86.95% |
| CYP2C8 inhibition | - | 0.9716 | 97.16% |
| CYP inhibitory promiscuity | - | 0.9132 | 91.32% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6047 | 60.47% |
| Eye corrosion | - | 0.9639 | 96.39% |
| Eye irritation | - | 0.6934 | 69.34% |
| Skin irritation | + | 0.8118 | 81.18% |
| Skin corrosion | - | 0.9630 | 96.30% |
| Ames mutagenesis | - | 0.7144 | 71.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4338 | 43.38% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.7884 | 78.84% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | I | 0.4686 | 46.86% |
| Estrogen receptor binding | - | 0.7316 | 73.16% |
| Androgen receptor binding | - | 0.5265 | 52.65% |
| Thyroid receptor binding | - | 0.6085 | 60.85% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.7564 | 75.64% |
| PPAR gamma | - | 0.6852 | 68.52% |
| Honey bee toxicity | - | 0.8567 | 85.67% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 92.25% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.33% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.22% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.25% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.26% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.65% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.48% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.40% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.52% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.05% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.21% | 93.56% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.07% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.68% | 95.89% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.71% | 93.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14239913 |
| LOTUS | LTS0147512 |
| wikiData | Q105223808 |