[6-(1-Hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate
| Internal ID | e0caa7a7-671b-4cfc-a82d-d733c1e7f076 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | [6-(1-hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O6/c1-7-16(2)10-17(3)12-26(31,15-28)24(30)32-23-9-8-19(5)25(6)13-20(18(4)14-27)22(29)11-21(23)25/h11,13,16-19,23,27-28,31H,7-10,12,14-15H2,1-6H3 |
| InChI Key | BGVIFZCMSUQDTG-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H42O6 |
| Molecular Weight | 450.60 g/mol |
| Exact Mass | 450.29813906 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
![2D Structure of [6-(1-Hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate](https://plantaedb.com/storage/docs/compounds/2023/11/da2a0030-855b-11ee-845c-572726b8f4a9.jpg "2D Structure of [6-(1-Hydroxypropan-2-yl)-4,4a-dimethyl-7-oxo-1,2,3,4-tetrahydronaphthalen-1-yl] 2-hydroxy-2-(hydroxymethyl)-4,6-dimethyloctanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9764 | 97.64% |
| Caco-2 | - | 0.5823 | 58.23% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8431 | 84.31% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8415 | 84.15% |
| OATP1B3 inhibitior | - | 0.2199 | 21.99% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.7026 | 70.26% |
| BSEP inhibitior | + | 0.7362 | 73.62% |
| P-glycoprotein inhibitior | - | 0.4456 | 44.56% |
| P-glycoprotein substrate | + | 0.6080 | 60.80% |
| CYP3A4 substrate | + | 0.6670 | 66.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9136 | 91.36% |
| CYP3A4 inhibition | - | 0.6719 | 67.19% |
| CYP2C9 inhibition | - | 0.8575 | 85.75% |
| CYP2C19 inhibition | - | 0.8792 | 87.92% |
| CYP2D6 inhibition | - | 0.9164 | 91.64% |
| CYP1A2 inhibition | - | 0.8384 | 83.84% |
| CYP2C8 inhibition | + | 0.4448 | 44.48% |
| CYP inhibitory promiscuity | - | 0.9412 | 94.12% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6660 | 66.60% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9368 | 93.68% |
| Skin irritation | + | 0.5112 | 51.12% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.5745 | 57.45% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6832 | 68.32% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.9098 | 90.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8680 | 86.80% |
| Acute Oral Toxicity (c) | III | 0.6532 | 65.32% |
| Estrogen receptor binding | + | 0.7327 | 73.27% |
| Androgen receptor binding | + | 0.6566 | 65.66% |
| Thyroid receptor binding | + | 0.5843 | 58.43% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | + | 0.6762 | 67.62% |
| PPAR gamma | - | 0.6040 | 60.40% |
| Honey bee toxicity | - | 0.8997 | 89.97% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6506 | 65.06% |
| Fish aquatic toxicity | + | 0.9809 | 98.09% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.11% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 98.61% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.60% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.15% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.28% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.66% | 96.47% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.23% | 94.75% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.66% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.63% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.62% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.88% | 95.56% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.86% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.86% | 93.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.65% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.07% | 91.19% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.60% | 96.77% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 81.81% | 93.31% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.44% | 100.00% |
| CHEMBL4805 | Q99572 | P2X purinoceptor 7 | 81.27% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.91% | 100.00% |
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 | 163034872 |
| LOTUS | LTS0228974 |
| wikiData | Q103816733 |