3,4,5-Trimethylheptadeca-2,4,6,8,10-pentaen-2-ol
| Internal ID | 81299011-ce8e-4fc2-8d8f-b7f6793b6071 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Enols |
| IUPAC Name | 3,4,5-trimethylheptadeca-2,4,6,8,10-pentaen-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O/c1-6-7-8-9-10-11-12-13-14-15-16-17(2)18(3)19(4)20(5)21/h11-16,21H,6-10H2,1-5H3 |
| InChI Key | VNSOUMVJZFCVCM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H32O |
| Molecular Weight | 288.50 g/mol |
| Exact Mass | 288.245315640 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.9314 | 93.14% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.2854 | 28.54% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.8450 | 84.50% |
| OATP1B3 inhibitior | + | 0.9490 | 94.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.6147 | 61.47% |
| P-glycoprotein inhibitior | - | 0.7460 | 74.60% |
| P-glycoprotein substrate | - | 0.9004 | 90.04% |
| CYP3A4 substrate | - | 0.5661 | 56.61% |
| CYP2C9 substrate | - | 0.6000 | 60.00% |
| CYP2D6 substrate | - | 0.8355 | 83.55% |
| CYP3A4 inhibition | - | 0.8911 | 89.11% |
| CYP2C9 inhibition | - | 0.9084 | 90.84% |
| CYP2C19 inhibition | - | 0.9093 | 90.93% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.6016 | 60.16% |
| CYP2C8 inhibition | - | 0.7733 | 77.33% |
| CYP inhibitory promiscuity | - | 0.6068 | 60.68% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6072 | 60.72% |
| Eye corrosion | + | 0.5660 | 56.60% |
| Eye irritation | - | 0.6847 | 68.47% |
| Skin irritation | + | 0.6624 | 66.24% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8750 | 87.50% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | + | 0.9351 | 93.51% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.8672 | 86.72% |
| Estrogen receptor binding | + | 0.6449 | 64.49% |
| Androgen receptor binding | - | 0.5619 | 56.19% |
| Thyroid receptor binding | + | 0.7951 | 79.51% |
| Glucocorticoid receptor binding | - | 0.5182 | 51.82% |
| Aromatase binding | + | 0.7226 | 72.26% |
| PPAR gamma | + | 0.7180 | 71.80% |
| Honey bee toxicity | - | 0.9736 | 97.36% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7953 | 79.53% |
| Fish aquatic toxicity | + | 0.9554 | 95.54% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.41% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.58% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.58% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.38% | 97.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.22% | 96.09% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.53% | 92.86% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.49% | 89.63% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.45% | 96.95% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.43% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 81.36% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.55% | 94.73% |
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 | 20982009 |
| LOTUS | LTS0193056 |
| wikiData | Q105289901 |