1-[(2,5,5,8A-Tetramethyl-1,4,4A,6,7,8-hexahydronaphthalen-1-YL)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol
| Internal ID | 8a8fad45-979b-44be-b0c0-d12b960b00fd |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 1-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
| SMILES (Canonical) | CC1=CCC2C(CCCC2(C1CC34C(C=C(C(C3O4)O)CO)O)C)(C)C |
| SMILES (Isomeric) | CC1=CCC2C(CCCC2(C1CC34C(C=C(C(C3O4)O)CO)O)C)(C)C |
| InChI | InChI=1S/C22H34O4/c1-13-6-7-16-20(2,3)8-5-9-21(16,4)15(13)11-22-17(24)10-14(12-23)18(25)19(22)26-22/h6,10,15-19,23-25H,5,7-9,11-12H2,1-4H3 |
| InChI Key | VBZYLQJSPMDPOO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 73.20 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.97 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| CHEBI:181661 |
| AKOS040739661 |
| NCGC00347620-02 |
| 1-[(2,5,5,8A-TETRAMETHYL-1,4,4A,6,7,8-HEXAHYDRONAPHTHALEN-1-YL)METHYL]-4-(HYDROXYMETHYL)-7-OXABICYCLO[4.1.0]HEPT-3-ENE-2,5-DIOL |
| 6-[(2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl]-3-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol |
![2D Structure of 1-[(2,5,5,8A-Tetramethyl-1,4,4A,6,7,8-hexahydronaphthalen-1-YL)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol](https://plantaedb.com/storage/docs/compounds/2023/11/7a246650-85c0-11ee-bff3-53f1f4cf408a.jpg "2D Structure of 1-[(2,5,5,8A-Tetramethyl-1,4,4A,6,7,8-hexahydronaphthalen-1-YL)methyl]-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-ene-2,5-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9459 | 94.59% |
| Caco-2 | - | 0.5742 | 57.42% |
| Blood Brain Barrier | + | 0.6635 | 66.35% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6221 | 62.21% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8218 | 82.18% |
| OATP1B3 inhibitior | + | 0.9172 | 91.72% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | - | 0.5739 | 57.39% |
| BSEP inhibitior | - | 0.7522 | 75.22% |
| P-glycoprotein inhibitior | - | 0.8910 | 89.10% |
| P-glycoprotein substrate | - | 0.7304 | 73.04% |
| CYP3A4 substrate | + | 0.6388 | 63.88% |
| CYP2C9 substrate | - | 0.6171 | 61.71% |
| CYP2D6 substrate | - | 0.7439 | 74.39% |
| CYP3A4 inhibition | - | 0.8484 | 84.84% |
| CYP2C9 inhibition | - | 0.6729 | 67.29% |
| CYP2C19 inhibition | - | 0.7945 | 79.45% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.7851 | 78.51% |
| CYP2C8 inhibition | - | 0.6957 | 69.57% |
| CYP inhibitory promiscuity | - | 0.8020 | 80.20% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6911 | 69.11% |
| Eye corrosion | - | 0.9880 | 98.80% |
| Eye irritation | - | 0.9742 | 97.42% |
| Skin irritation | - | 0.6594 | 65.94% |
| Skin corrosion | - | 0.9445 | 94.45% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4205 | 42.05% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5633 | 56.33% |
| skin sensitisation | - | 0.8027 | 80.27% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.7101 | 71.01% |
| Acute Oral Toxicity (c) | III | 0.6246 | 62.46% |
| Estrogen receptor binding | + | 0.8105 | 81.05% |
| Androgen receptor binding | + | 0.5887 | 58.87% |
| Thyroid receptor binding | + | 0.7054 | 70.54% |
| Glucocorticoid receptor binding | + | 0.6460 | 64.60% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5610 | 56.10% |
| Honey bee toxicity | - | 0.8755 | 87.55% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9543 | 95.43% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.10% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.71% | 91.11% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 91.14% | 96.61% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.76% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.65% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.68% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.68% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.06% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.64% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.40% | 86.33% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.37% | 94.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.36% | 97.09% |
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 | 44715261 |
| LOTUS | LTS0184621 |
| wikiData | Q75063886 |