Methyl 5,11-dimethyl-8-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,11-triene-1-carboxylate
| Internal ID | 6018d34c-996c-4fc0-a928-79e1b6b4436c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids |
| IUPAC Name | methyl 5,11-dimethyl-8-(6-methylhepta-1,5-dien-2-yl)cyclotetradeca-1,5,11-triene-1-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H40O2/c1-20(2)10-7-13-23(5)24-18-16-21(3)11-8-14-25(26(27)28-6)15-9-12-22(4)17-19-24/h10-11,15,17,24H,5,7-9,12-14,16,18-19H2,1-4,6H3 |
| InChI Key | UGPZTMLTAVKOQT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C26H40O2 |
| Molecular Weight | 384.60 g/mol |
| Exact Mass | 384.302830514 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6643 | 66.43% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4282 | 42.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9168 | 91.68% |
| OATP1B3 inhibitior | + | 0.8509 | 85.09% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9798 | 97.98% |
| P-glycoprotein inhibitior | + | 0.8033 | 80.33% |
| P-glycoprotein substrate | - | 0.7605 | 76.05% |
| CYP3A4 substrate | + | 0.6186 | 61.86% |
| CYP2C9 substrate | + | 0.6250 | 62.50% |
| CYP2D6 substrate | - | 0.8891 | 88.91% |
| CYP3A4 inhibition | - | 0.9098 | 90.98% |
| CYP2C9 inhibition | - | 0.8005 | 80.05% |
| CYP2C19 inhibition | - | 0.7632 | 76.32% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.7367 | 73.67% |
| CYP2C8 inhibition | + | 0.5412 | 54.12% |
| CYP inhibitory promiscuity | - | 0.7865 | 78.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6728 | 67.28% |
| Carcinogenicity (trinary) | Non-required | 0.6231 | 62.31% |
| Eye corrosion | - | 0.6839 | 68.39% |
| Eye irritation | - | 0.7750 | 77.50% |
| Skin irritation | + | 0.5471 | 54.71% |
| Skin corrosion | - | 0.9934 | 99.34% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8882 | 88.82% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6197 | 61.97% |
| skin sensitisation | + | 0.6467 | 64.67% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | - | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.4672 | 46.72% |
| Acute Oral Toxicity (c) | III | 0.7536 | 75.36% |
| Estrogen receptor binding | - | 0.6052 | 60.52% |
| Androgen receptor binding | - | 0.6440 | 64.40% |
| Thyroid receptor binding | + | 0.5329 | 53.29% |
| Glucocorticoid receptor binding | - | 0.5805 | 58.05% |
| Aromatase binding | - | 0.5321 | 53.21% |
| PPAR gamma | + | 0.6061 | 60.61% |
| Honey bee toxicity | - | 0.8436 | 84.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9954 | 99.54% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.33% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.60% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.92% | 98.95% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 89.54% | 83.82% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.19% | 95.89% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.63% | 94.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.48% | 99.17% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 86.16% | 91.24% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.16% | 97.21% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.73% | 96.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.58% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.30% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.21% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.16% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162850089 |
| LOTUS | LTS0010283 |
| wikiData | Q105272502 |