1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione
| Internal ID | ad48f5f2-0c43-42e3-b483-c3c0bcd32bdf |
| Taxonomy | Organoheterocyclic compounds > Oxepanes |
| IUPAC Name | 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O6/c1-12-5-6-14-19(2,10-23)7-4-8-20(14,3)13(12)9-21-15(25)18-22(11-24,28-18)16(26)17(21)27-21/h13-14,17-18,23-24H,1,4-11H2,2-3H3 |
| InChI Key | RAJKOLXLUKMCEK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O6 |
| Molecular Weight | 390.50 g/mol |
| Exact Mass | 390.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 99.70 Ų |
| XlogP | 2.20 |
| Atomic LogP (AlogP) | 1.57 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione](https://plantaedb.com/storage/docs/compounds/2023/11/ec512aa0-83cb-11ee-a223-dda85500d110.jpg "2D Structure of 1-(hydroxymethyl)-5-[[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methyl]-4,8-dioxatricyclo[5.1.0.03,5]octane-2,6-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9354 | 93.54% |
| Caco-2 | + | 0.5115 | 51.15% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7639 | 76.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8507 | 85.07% |
| OATP1B3 inhibitior | + | 0.9432 | 94.32% |
| MATE1 inhibitior | - | 0.9812 | 98.12% |
| OCT2 inhibitior | + | 0.5616 | 56.16% |
| BSEP inhibitior | - | 0.7554 | 75.54% |
| P-glycoprotein inhibitior | - | 0.7542 | 75.42% |
| P-glycoprotein substrate | - | 0.8651 | 86.51% |
| CYP3A4 substrate | + | 0.6451 | 64.51% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.8068 | 80.68% |
| CYP3A4 inhibition | - | 0.7252 | 72.52% |
| CYP2C9 inhibition | - | 0.8294 | 82.94% |
| CYP2C19 inhibition | - | 0.8765 | 87.65% |
| CYP2D6 inhibition | - | 0.9310 | 93.10% |
| CYP1A2 inhibition | - | 0.8336 | 83.36% |
| CYP2C8 inhibition | - | 0.6846 | 68.46% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6012 | 60.12% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | - | 0.9080 | 90.80% |
| Skin irritation | - | 0.6203 | 62.03% |
| Skin corrosion | - | 0.9349 | 93.49% |
| Ames mutagenesis | - | 0.6807 | 68.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5059 | 50.59% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.7019 | 70.19% |
| skin sensitisation | - | 0.8439 | 84.39% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6936 | 69.36% |
| Acute Oral Toxicity (c) | III | 0.4992 | 49.92% |
| Estrogen receptor binding | + | 0.7344 | 73.44% |
| Androgen receptor binding | + | 0.7259 | 72.59% |
| Thyroid receptor binding | + | 0.6629 | 66.29% |
| Glucocorticoid receptor binding | + | 0.8145 | 81.45% |
| Aromatase binding | + | 0.7564 | 75.64% |
| PPAR gamma | + | 0.5297 | 52.97% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 96.50% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.52% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.98% | 94.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 87.42% | 96.61% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.11% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.60% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 85.47% | 99.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.25% | 95.89% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 83.03% | 95.38% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.69% | 92.62% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.66% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.64% | 93.04% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.08% | 95.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.01% | 86.33% |
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 | 75113222 |
| LOTUS | LTS0117047 |
| wikiData | Q104993492 |