[4-methoxy-2,3-dimethyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate
| Internal ID | cdb77eef-26de-401c-83e7-26845b4bce7c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | [4-methoxy-2,3-dimethyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H52O3/c1-22(2)13-10-14-23(3)15-11-16-24(4)17-12-18-25(5)19-20-29-21-30(33-9)26(6)27(7)31(29)34-28(8)32/h19,21-24H,10-18,20H2,1-9H3/b25-19+/t23-,24-/m1/s1 |
| InChI Key | NFWCDLHITHVZHU-KQPZCCJBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H52O3 |
| Molecular Weight | 472.70 g/mol |
| Exact Mass | 472.39164552 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 11.40 |
| Atomic LogP (AlogP) | 9.17 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 16 |
| There are no found synonyms. |
![2D Structure of [4-methoxy-2,3-dimethyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4-methoxy-23-dimethyl-6-e7r11r-371115-tetramethylhexadec-2-enylphenyl-acetate.jpg "2D Structure of [4-methoxy-2,3-dimethyl-6-[(E,7R,11R)-3,7,11,15-tetramethylhexadec-2-enyl]phenyl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5501 | 55.01% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8947 | 89.47% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9037 | 90.37% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | + | 0.9778 | 97.78% |
| P-glycoprotein inhibitior | + | 0.7576 | 75.76% |
| P-glycoprotein substrate | - | 0.5961 | 59.61% |
| CYP3A4 substrate | + | 0.5258 | 52.58% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8176 | 81.76% |
| CYP3A4 inhibition | - | 0.7304 | 73.04% |
| CYP2C9 inhibition | - | 0.6417 | 64.17% |
| CYP2C19 inhibition | + | 0.7201 | 72.01% |
| CYP2D6 inhibition | - | 0.8907 | 89.07% |
| CYP1A2 inhibition | + | 0.6538 | 65.38% |
| CYP2C8 inhibition | - | 0.7025 | 70.25% |
| CYP inhibitory promiscuity | + | 0.5665 | 56.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7225 | 72.25% |
| Carcinogenicity (trinary) | Non-required | 0.6343 | 63.43% |
| Eye corrosion | - | 0.9776 | 97.76% |
| Eye irritation | - | 0.8752 | 87.52% |
| Skin irritation | - | 0.7670 | 76.70% |
| Skin corrosion | - | 0.9869 | 98.69% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6980 | 69.80% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6707 | 67.07% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.5730 | 57.30% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.9080 | 90.80% |
| Acute Oral Toxicity (c) | III | 0.6133 | 61.33% |
| Estrogen receptor binding | + | 0.7017 | 70.17% |
| Androgen receptor binding | + | 0.5301 | 53.01% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6510 | 65.10% |
| Aromatase binding | + | 0.6238 | 62.38% |
| PPAR gamma | + | 0.5500 | 55.00% |
| Honey bee toxicity | - | 0.8669 | 86.69% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5755 | 57.55% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.19% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.11% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.13% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.88% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.09% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 91.77% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.12% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.59% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.99% | 94.73% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.08% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.40% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.37% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.43% | 98.75% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.19% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.48% | 93.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.40% | 90.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.26% | 89.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163186851 |
| LOTUS | LTS0037330 |
| wikiData | Q105178711 |