[(1R,2S,4S)-6-methoxy-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate
| Internal ID | d7413714-dc9e-4457-abef-4b53f04afc1d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | [(1R,2S,4S)-6-methoxy-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H26O3/c1-10(2)18-15-7-12(4)16(20-6)9-14(15)11(3)8-17(18)21-13(5)19/h7,9-11,17-18H,8H2,1-6H3/t11-,17-,18+/m0/s1 |
| InChI Key | XGIOAOVXVGMJNM-FJNPEDAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H26O3 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.18 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of [(1R,2S,4S)-6-methoxy-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/1r2s4s-6-methoxy-47-dimethyl-1-propan-2-yl-1234-tetrahydronaphthalen-2-yl-acetate.jpg "2D Structure of [(1R,2S,4S)-6-methoxy-4,7-dimethyl-1-propan-2-yl-1,2,3,4-tetrahydronaphthalen-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8637 | 86.37% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8335 | 83.35% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9453 | 94.53% |
| OATP1B3 inhibitior | + | 0.9757 | 97.57% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5239 | 52.39% |
| P-glycoprotein inhibitior | - | 0.8237 | 82.37% |
| P-glycoprotein substrate | - | 0.7016 | 70.16% |
| CYP3A4 substrate | + | 0.5618 | 56.18% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.7623 | 76.23% |
| CYP3A4 inhibition | - | 0.8651 | 86.51% |
| CYP2C9 inhibition | + | 0.6456 | 64.56% |
| CYP2C19 inhibition | - | 0.6954 | 69.54% |
| CYP2D6 inhibition | - | 0.9388 | 93.88% |
| CYP1A2 inhibition | + | 0.8972 | 89.72% |
| CYP2C8 inhibition | - | 0.7748 | 77.48% |
| CYP inhibitory promiscuity | - | 0.6728 | 67.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7881 | 78.81% |
| Carcinogenicity (trinary) | Non-required | 0.4623 | 46.23% |
| Eye corrosion | - | 0.9592 | 95.92% |
| Eye irritation | - | 0.8416 | 84.16% |
| Skin irritation | - | 0.8213 | 82.13% |
| Skin corrosion | - | 0.9858 | 98.58% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7277 | 72.77% |
| Micronuclear | - | 0.6267 | 62.67% |
| Hepatotoxicity | + | 0.5212 | 52.12% |
| skin sensitisation | - | 0.7955 | 79.55% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7759 | 77.59% |
| Acute Oral Toxicity (c) | III | 0.5863 | 58.63% |
| Estrogen receptor binding | + | 0.5551 | 55.51% |
| Androgen receptor binding | - | 0.5513 | 55.13% |
| Thyroid receptor binding | - | 0.4880 | 48.80% |
| Glucocorticoid receptor binding | - | 0.4641 | 46.41% |
| Aromatase binding | - | 0.7402 | 74.02% |
| PPAR gamma | - | 0.5829 | 58.29% |
| Honey bee toxicity | - | 0.7562 | 75.62% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9843 | 98.43% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.59% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.91% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 88.76% | 97.21% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.67% | 94.45% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.64% | 89.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.53% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.82% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.10% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.12% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.17% | 96.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.24% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.72% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.65% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.53% | 98.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.51% | 89.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.97% | 89.50% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.90% | 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 | 162872653 |
| LOTUS | LTS0091899 |
| wikiData | Q105327618 |