1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one
| Internal ID | e2ceba46-4952-43b8-8981-071c12198684 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | 1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H32O4/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/h10,15-16,18-19,23,25H,1,5-9,11-12H2,2-4H3 |
| InChI Key | OOIYDCZXWGFDDL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H32O4 |
| Molecular Weight | 360.50 g/mol |
| Exact Mass | 360.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 70.10 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.18 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/9bf2f7e0-8558-11ee-82cf-f7f61137eb1f.jpg "2D Structure of 1-[(5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl)methyl]-5-hydroxy-4-(hydroxymethyl)-7-oxabicyclo[4.1.0]hept-3-en-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9561 | 95.61% |
| Caco-2 | - | 0.5279 | 52.79% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6932 | 69.32% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8350 | 83.50% |
| OATP1B3 inhibitior | + | 0.9137 | 91.37% |
| MATE1 inhibitior | - | 0.9612 | 96.12% |
| OCT2 inhibitior | + | 0.5049 | 50.49% |
| BSEP inhibitior | - | 0.7352 | 73.52% |
| P-glycoprotein inhibitior | - | 0.8356 | 83.56% |
| P-glycoprotein substrate | - | 0.7970 | 79.70% |
| CYP3A4 substrate | + | 0.6641 | 66.41% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | - | 0.8724 | 87.24% |
| CYP3A4 inhibition | - | 0.7868 | 78.68% |
| CYP2C9 inhibition | - | 0.6423 | 64.23% |
| CYP2C19 inhibition | - | 0.7769 | 77.69% |
| CYP2D6 inhibition | - | 0.9236 | 92.36% |
| CYP1A2 inhibition | - | 0.7516 | 75.16% |
| CYP2C8 inhibition | - | 0.6151 | 61.51% |
| CYP inhibitory promiscuity | - | 0.8485 | 84.85% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7140 | 71.40% |
| Eye corrosion | - | 0.9875 | 98.75% |
| Eye irritation | - | 0.9455 | 94.55% |
| Skin irritation | - | 0.6286 | 62.86% |
| Skin corrosion | - | 0.9393 | 93.93% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4549 | 45.49% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6883 | 68.83% |
| skin sensitisation | - | 0.8020 | 80.20% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4585 | 45.85% |
| Acute Oral Toxicity (c) | III | 0.6630 | 66.30% |
| Estrogen receptor binding | + | 0.8116 | 81.16% |
| Androgen receptor binding | + | 0.7175 | 71.75% |
| Thyroid receptor binding | + | 0.6707 | 67.07% |
| Glucocorticoid receptor binding | + | 0.8443 | 84.43% |
| Aromatase binding | + | 0.6814 | 68.14% |
| PPAR gamma | + | 0.5887 | 58.87% |
| Honey bee toxicity | - | 0.8517 | 85.17% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9833 | 98.33% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.70% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.09% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.03% | 100.00% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 90.01% | 99.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.12% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.88% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.72% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.93% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 85.49% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.69% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.13% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.42% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.44% | 86.33% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.05% | 96.43% |
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 | 14526957 |
| LOTUS | LTS0038235 |
| wikiData | Q104193563 |