3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]oxolan-2-one
| Internal ID | 49f5e1af-e1cf-4825-98bf-962bb2809f02 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]oxolan-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O3/c1-14-5-8-17-19(2,13-21)10-4-11-20(17,3)16(14)7-6-15-9-12-23-18(15)22/h15-17,21H,1,4-13H2,2-3H3 |
| InChI Key | UVPWMWNBXKSSAA-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.10 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]oxolan-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/f2590e20-8706-11ee-9706-0119e31f7973.jpg "2D Structure of 3-[2-[5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]oxolan-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | + | 0.6800 | 68.00% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6818 | 68.18% |
| OATP2B1 inhibitior | - | 0.8591 | 85.91% |
| OATP1B1 inhibitior | + | 0.8636 | 86.36% |
| OATP1B3 inhibitior | + | 0.9307 | 93.07% |
| MATE1 inhibitior | - | 0.9412 | 94.12% |
| OCT2 inhibitior | + | 0.6577 | 65.77% |
| BSEP inhibitior | + | 0.6591 | 65.91% |
| P-glycoprotein inhibitior | - | 0.7604 | 76.04% |
| P-glycoprotein substrate | - | 0.8180 | 81.80% |
| CYP3A4 substrate | + | 0.6374 | 63.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8573 | 85.73% |
| CYP3A4 inhibition | - | 0.5643 | 56.43% |
| CYP2C9 inhibition | - | 0.8382 | 83.82% |
| CYP2C19 inhibition | - | 0.7348 | 73.48% |
| CYP2D6 inhibition | - | 0.9217 | 92.17% |
| CYP1A2 inhibition | - | 0.8060 | 80.60% |
| CYP2C8 inhibition | - | 0.6292 | 62.92% |
| CYP inhibitory promiscuity | - | 0.8600 | 86.00% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5878 | 58.78% |
| Eye corrosion | - | 0.9830 | 98.30% |
| Eye irritation | - | 0.6280 | 62.80% |
| Skin irritation | - | 0.6498 | 64.98% |
| Skin corrosion | - | 0.9424 | 94.24% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6844 | 68.44% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6670 | 66.70% |
| skin sensitisation | - | 0.8023 | 80.23% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6595 | 65.95% |
| Acute Oral Toxicity (c) | III | 0.6298 | 62.98% |
| Estrogen receptor binding | + | 0.7480 | 74.80% |
| Androgen receptor binding | + | 0.7040 | 70.40% |
| Thyroid receptor binding | + | 0.6894 | 68.94% |
| Glucocorticoid receptor binding | + | 0.8521 | 85.21% |
| Aromatase binding | - | 0.4861 | 48.61% |
| PPAR gamma | - | 0.6428 | 64.28% |
| Honey bee toxicity | - | 0.8482 | 84.82% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9952 | 99.52% |
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 | 97.04% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.56% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.08% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.65% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.57% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.98% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.21% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.80% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.98% | 92.62% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.33% | 96.77% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 83.18% | 95.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 82.47% | 97.50% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 82.22% | 99.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.85% | 94.75% |
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 | 73001647 |
| LOTUS | LTS0122432 |
| wikiData | Q104198998 |