(1Z,4R,7E,11Z)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylic acid
| Internal ID | 80f67470-1c36-416a-859b-bbb34f4fc2b5 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | (1Z,4R,7E,11Z)-7,11-dimethyl-4-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,7,11-triene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H38O2/c1-19(2)9-6-13-22(5)23-16-15-21(4)11-7-10-20(3)12-8-14-24(18-17-23)25(26)27/h9,11-12,18,23H,5-8,10,13-17H2,1-4H3,(H,26,27)/b20-12-,21-11+,24-18-/t23-/m1/s1 |
| InChI Key | XDZVNBMUIGWTCQ-MZFMWBAISA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H38O2 |
| Molecular Weight | 370.60 g/mol |
| Exact Mass | 370.287180451 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | + | 0.6118 | 61.18% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4680 | 46.80% |
| OATP2B1 inhibitior | - | 0.8576 | 85.76% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.7927 | 79.27% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8647 | 86.47% |
| P-glycoprotein inhibitior | - | 0.4380 | 43.80% |
| P-glycoprotein substrate | - | 0.8769 | 87.69% |
| CYP3A4 substrate | + | 0.5120 | 51.20% |
| CYP2C9 substrate | + | 0.8284 | 82.84% |
| CYP2D6 substrate | - | 0.9201 | 92.01% |
| CYP3A4 inhibition | - | 0.8515 | 85.15% |
| CYP2C9 inhibition | - | 0.6401 | 64.01% |
| CYP2C19 inhibition | - | 0.7870 | 78.70% |
| CYP2D6 inhibition | - | 0.9437 | 94.37% |
| CYP1A2 inhibition | - | 0.7172 | 71.72% |
| CYP2C8 inhibition | - | 0.6838 | 68.38% |
| CYP inhibitory promiscuity | - | 0.8512 | 85.12% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7628 | 76.28% |
| Carcinogenicity (trinary) | Non-required | 0.6527 | 65.27% |
| Eye corrosion | - | 0.7313 | 73.13% |
| Eye irritation | - | 0.6402 | 64.02% |
| Skin irritation | - | 0.5161 | 51.61% |
| Skin corrosion | - | 0.9819 | 98.19% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4408 | 44.08% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5625 | 56.25% |
| skin sensitisation | + | 0.7942 | 79.42% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6546 | 65.46% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5917 | 59.17% |
| Acute Oral Toxicity (c) | III | 0.5530 | 55.30% |
| Estrogen receptor binding | - | 0.5337 | 53.37% |
| Androgen receptor binding | - | 0.5697 | 56.97% |
| Thyroid receptor binding | + | 0.6157 | 61.57% |
| Glucocorticoid receptor binding | - | 0.4889 | 48.89% |
| Aromatase binding | - | 0.6393 | 63.93% |
| PPAR gamma | + | 0.6974 | 69.74% |
| Honey bee toxicity | - | 0.8873 | 88.73% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9975 | 99.75% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.31% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 89.67% | 93.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.77% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 83.58% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.75% | 99.17% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.78% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.76% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.64% | 100.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.11% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162995848 |
| LOTUS | LTS0108042 |
| wikiData | Q105326177 |