(1R,2Z,4R,7Z,11Z)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol
| Internal ID | f62a5f81-83a1-461d-8fd5-d17182570212 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Tertiary alcohols |
| IUPAC Name | (1R,2Z,4R,7Z,11Z)-1,7,11-trimethylcyclotetradeca-2,7,11-triene-1,4-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H28O2/c1-14-6-4-7-15(2)9-10-16(18)11-13-17(3,19)12-5-8-14/h7-8,11,13,16,18-19H,4-6,9-10,12H2,1-3H3/b13-11-,14-8-,15-7-/t16-,17-/m1/s1 |
| InChI Key | CATGWFPDGYPNRJ-UGTKUNSJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H28O2 |
| Molecular Weight | 264.40 g/mol |
| Exact Mass | 264.208930132 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8277 | 82.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4766 | 47.66% |
| OATP2B1 inhibitior | - | 0.8516 | 85.16% |
| OATP1B1 inhibitior | + | 0.9626 | 96.26% |
| OATP1B3 inhibitior | + | 0.9747 | 97.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4557 | 45.57% |
| P-glycoprotein inhibitior | - | 0.9320 | 93.20% |
| P-glycoprotein substrate | - | 0.9018 | 90.18% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7661 | 76.61% |
| CYP3A4 inhibition | - | 0.7028 | 70.28% |
| CYP2C9 inhibition | - | 0.8584 | 85.84% |
| CYP2C19 inhibition | - | 0.8727 | 87.27% |
| CYP2D6 inhibition | - | 0.9366 | 93.66% |
| CYP1A2 inhibition | - | 0.7039 | 70.39% |
| CYP2C8 inhibition | - | 0.7708 | 77.08% |
| CYP inhibitory promiscuity | - | 0.9058 | 90.58% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7828 | 78.28% |
| Carcinogenicity (trinary) | Non-required | 0.5623 | 56.23% |
| Eye corrosion | - | 0.9384 | 93.84% |
| Eye irritation | - | 0.8154 | 81.54% |
| Skin irritation | + | 0.5535 | 55.35% |
| Skin corrosion | - | 0.9686 | 96.86% |
| Ames mutagenesis | - | 0.8240 | 82.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6783 | 67.83% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5848 | 58.48% |
| skin sensitisation | + | 0.7480 | 74.80% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5660 | 56.60% |
| Acute Oral Toxicity (c) | III | 0.8072 | 80.72% |
| Estrogen receptor binding | - | 0.6815 | 68.15% |
| Androgen receptor binding | - | 0.8398 | 83.98% |
| Thyroid receptor binding | + | 0.5276 | 52.76% |
| Glucocorticoid receptor binding | + | 0.6486 | 64.86% |
| Aromatase binding | - | 0.7398 | 73.98% |
| PPAR gamma | + | 0.6381 | 63.81% |
| Honey bee toxicity | - | 0.9385 | 93.85% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8353 | 83.53% |
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 | 95.75% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.51% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.62% | 96.09% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.39% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.45% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.44% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.90% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.85% | 90.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.59% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.71% | 98.95% |
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 | 101106323 |
| LOTUS | LTS0260453 |
| wikiData | Q104951896 |