Variculanol
| Internal ID | 1481d719-e990-47bf-b19b-cc889099d8b6 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Cyclic alcohols and derivatives |
| IUPAC Name | (1R,2E,5S,6R,7R,9S,10R,11E,15R)-2,9,12-trimethyl-16-methylidene-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11-diene-7,10-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H40O2/c1-15(2)24-21-12-9-18(5)20-11-8-17(4)19(20)10-7-16(3)13-23(27)25(21,6)14-22(24)26/h9,13,15,19-24,26-27H,4,7-8,10-12,14H2,1-3,5-6H3/b16-13+,18-9+/t19-,20-,21-,22+,23+,24+,25-/m0/s1 |
| InChI Key | OHABHHQPUHXDEY-CRJDLSTQSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H40O2 |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| HY-N8520 |
| CS-0145515 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.5928 | 59.28% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.4789 | 47.89% |
| OATP2B1 inhibitior | - | 0.8675 | 86.75% |
| OATP1B1 inhibitior | + | 0.8745 | 87.45% |
| OATP1B3 inhibitior | + | 0.8279 | 82.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7597 | 75.97% |
| P-glycoprotein inhibitior | - | 0.6635 | 66.35% |
| P-glycoprotein substrate | - | 0.7171 | 71.71% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8494 | 84.94% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.8081 | 80.81% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.6841 | 68.41% |
| CYP2C8 inhibition | - | 0.7188 | 71.88% |
| CYP inhibitory promiscuity | - | 0.8199 | 81.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5853 | 58.53% |
| Eye corrosion | - | 0.9806 | 98.06% |
| Eye irritation | - | 0.9547 | 95.47% |
| Skin irritation | + | 0.6356 | 63.56% |
| Skin corrosion | - | 0.9512 | 95.12% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7824 | 78.24% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7091 | 70.91% |
| Acute Oral Toxicity (c) | III | 0.6152 | 61.52% |
| Estrogen receptor binding | + | 0.7842 | 78.42% |
| Androgen receptor binding | + | 0.7207 | 72.07% |
| Thyroid receptor binding | + | 0.7852 | 78.52% |
| Glucocorticoid receptor binding | + | 0.7050 | 70.50% |
| Aromatase binding | + | 0.5453 | 54.53% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7997 | 79.97% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9747 | 97.47% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.77% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.15% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.24% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.12% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.04% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.04% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.16% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.05% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.06% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.88% | 93.56% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 86.65% | 93.03% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.15% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.38% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 84.07% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 83.65% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.32% | 90.71% |
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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| PubChem | 163185272 |
| LOTUS | LTS0177170 |
| wikiData | Q105191967 |