Tricho-acorenol
| Internal ID | 65a1efa4-6169-45ef-8f1c-6482c42a65b5 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | (1S,4S,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]dec-7-en-9-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H26O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)14(16)9-15/h7,10,12-14,16H,5-6,8-9H2,1-4H3/t12-,13-,14?,15-/m0/s1 |
| InChI Key | WBVRKDUUNZBZET-NZATWWQASA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H26O |
| Molecular Weight | 222.37 g/mol |
| Exact Mass | 222.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.7926 | 79.26% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.6174 | 61.74% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.9425 | 94.25% |
| OATP1B3 inhibitior | + | 0.9139 | 91.39% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8981 | 89.81% |
| P-glycoprotein inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein substrate | - | 0.7339 | 73.39% |
| CYP3A4 substrate | - | 0.5513 | 55.13% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7234 | 72.34% |
| CYP3A4 inhibition | - | 0.9099 | 90.99% |
| CYP2C9 inhibition | - | 0.8742 | 87.42% |
| CYP2C19 inhibition | - | 0.8486 | 84.86% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.8299 | 82.99% |
| CYP2C8 inhibition | - | 0.9405 | 94.05% |
| CYP inhibitory promiscuity | - | 0.8545 | 85.45% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.5860 | 58.60% |
| Eye corrosion | - | 0.9717 | 97.17% |
| Eye irritation | - | 0.6515 | 65.15% |
| Skin irritation | + | 0.8644 | 86.44% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5489 | 54.89% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.7490 | 74.90% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.7724 | 77.24% |
| Acute Oral Toxicity (c) | III | 0.7870 | 78.70% |
| Estrogen receptor binding | - | 0.7936 | 79.36% |
| Androgen receptor binding | - | 0.6981 | 69.81% |
| Thyroid receptor binding | - | 0.5859 | 58.59% |
| Glucocorticoid receptor binding | - | 0.5426 | 54.26% |
| Aromatase binding | - | 0.8763 | 87.63% |
| PPAR gamma | - | 0.7404 | 74.04% |
| Honey bee toxicity | - | 0.9238 | 92.38% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9642 | 96.42% |
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 | 93.74% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.80% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.53% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.14% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.80% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.08% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.41% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.15% | 93.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.64% | 96.38% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.51% | 86.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.38% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.62% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.48% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 139587505 |
| LOTUS | LTS0205030 |
| wikiData | Q77567736 |