(2-methoxyphenyl) 3-[4a,6-dimethyl-5-(3-methylpentyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-2-methoxybenzoate
| Internal ID | aed1e7ee-1b1c-4234-b2ae-d292555278d3 |
| Taxonomy | Phenylpropanoids and polyketides > Depsides and depsidones |
| IUPAC Name | (2-methoxyphenyl) 3-[4a,6-dimethyl-5-(3-methylpentyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-2-methoxybenzoate |
| SMILES (Canonical) | CCC(C)CCC1C(CCC2C1(CCCC2C3=C(C(=CC=C3)C(=O)OC4=CC=CC=C4OC)OC)C)C |
| SMILES (Isomeric) | CCC(C)CCC1C(CCC2C1(CCCC2C3=C(C(=CC=C3)C(=O)OC4=CC=CC=C4OC)OC)C)C |
| InChI | InChI=1S/C33H46O4/c1-7-22(2)17-19-27-23(3)18-20-28-24(14-11-21-33(27,28)4)25-12-10-13-26(31(25)36-6)32(34)37-30-16-9-8-15-29(30)35-5/h8-10,12-13,15-16,22-24,27-28H,7,11,14,17-21H2,1-6H3 |
| InChI Key | WAGGVBAMLAXFRO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H46O4 |
| Molecular Weight | 506.70 g/mol |
| Exact Mass | 506.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 10.50 |
| Atomic LogP (AlogP) | 8.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of (2-methoxyphenyl) 3-[4a,6-dimethyl-5-(3-methylpentyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-2-methoxybenzoate](https://plantaedb.com/storage/docs/compounds/2023/11/b9267860-7f25-11ee-895c-fff571b71292.jpg "2D Structure of (2-methoxyphenyl) 3-[4a,6-dimethyl-5-(3-methylpentyl)-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-1-yl]-2-methoxybenzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | - | 0.5541 | 55.41% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 0.7173 | 71.73% |
| OATP1B1 inhibitior | + | 0.8794 | 87.94% |
| OATP1B3 inhibitior | + | 0.9430 | 94.30% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.9900 | 99.00% |
| P-glycoprotein inhibitior | + | 0.9175 | 91.75% |
| P-glycoprotein substrate | + | 0.5623 | 56.23% |
| CYP3A4 substrate | + | 0.7077 | 70.77% |
| CYP2C9 substrate | - | 0.8054 | 80.54% |
| CYP2D6 substrate | - | 0.7975 | 79.75% |
| CYP3A4 inhibition | - | 0.7870 | 78.70% |
| CYP2C9 inhibition | - | 0.7412 | 74.12% |
| CYP2C19 inhibition | - | 0.8179 | 81.79% |
| CYP2D6 inhibition | - | 0.9586 | 95.86% |
| CYP1A2 inhibition | - | 0.6423 | 64.23% |
| CYP2C8 inhibition | + | 0.8061 | 80.61% |
| CYP inhibitory promiscuity | - | 0.6554 | 65.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9020 | 90.20% |
| Carcinogenicity (trinary) | Non-required | 0.5799 | 57.99% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.9561 | 95.61% |
| Skin irritation | - | 0.7979 | 79.79% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.7019 | 70.19% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9310 | 93.10% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5075 | 50.75% |
| skin sensitisation | - | 0.9264 | 92.64% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.6714 | 67.14% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.8822 | 88.22% |
| Acute Oral Toxicity (c) | III | 0.4591 | 45.91% |
| Estrogen receptor binding | + | 0.7724 | 77.24% |
| Androgen receptor binding | + | 0.7798 | 77.98% |
| Thyroid receptor binding | + | 0.6425 | 64.25% |
| Glucocorticoid receptor binding | + | 0.7958 | 79.58% |
| Aromatase binding | + | 0.5633 | 56.33% |
| PPAR gamma | + | 0.7389 | 73.89% |
| Honey bee toxicity | - | 0.7709 | 77.09% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5745 | 57.45% |
| 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 | 99.36% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.16% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.91% | 98.95% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 96.16% | 96.61% |
| CHEMBL2535 | P11166 | Glucose transporter | 95.68% | 98.75% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 94.32% | 93.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.64% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.57% | 91.11% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 91.30% | 97.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.06% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.31% | 90.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 90.07% | 95.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.84% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.94% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.15% | 92.62% |
| CHEMBL4306 | P22460 | Voltage-gated potassium channel subunit Kv1.5 | 84.95% | 94.03% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.47% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.17% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.98% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.58% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.03% | 95.89% |
| CHEMBL3474 | P14555 | Phospholipase A2 group IIA | 82.96% | 94.05% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.89% | 96.00% |
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 | 162968420 |
| LOTUS | LTS0046711 |
| wikiData | Q105300193 |