(4aS,5R,8R,8aS)-3-(hydroxymethyl)-5-propan-2-ylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,2'-oxirane]-2-one
| Internal ID | bdc4b5d0-a8cf-4de2-b1e5-381de76f8b1f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids |
| IUPAC Name | (4aS,5R,8R,8aS)-3-(hydroxymethyl)-5-propan-2-ylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,2'-oxirane]-2-one |
| SMILES (Canonical) | CC(C)C1CCC2(CO2)C3C1C=C(C(=O)C3)CO |
| SMILES (Isomeric) | CC(C)[C@H]1CC[C@]2(CO2)[C@@H]3[C@@H]1C=C(C(=O)C3)CO |
| InChI | InChI=1S/C15H22O3/c1-9(2)11-3-4-15(8-18-15)13-6-14(17)10(7-16)5-12(11)13/h5,9,11-13,16H,3-4,6-8H2,1-2H3/t11-,12-,13+,15+/m1/s1 |
| InChI Key | IOSQWDUJWRSEER-CXTNEJHOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 49.80 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (4aS,5R,8R,8aS)-3-(hydroxymethyl)-5-propan-2-ylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,2'-oxirane]-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/92326b10-86e2-11ee-8fa1-65d0124542d5.jpg "2D Structure of (4aS,5R,8R,8aS)-3-(hydroxymethyl)-5-propan-2-ylspiro[1,4a,5,6,7,8a-hexahydronaphthalene-8,2'-oxirane]-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9864 | 98.64% |
| Caco-2 | + | 0.8677 | 86.77% |
| Blood Brain Barrier | + | 0.6928 | 69.28% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7500 | 75.00% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.8819 | 88.19% |
| OATP1B3 inhibitior | + | 0.9598 | 95.98% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5802 | 58.02% |
| BSEP inhibitior | - | 0.8896 | 88.96% |
| P-glycoprotein inhibitior | - | 0.9056 | 90.56% |
| P-glycoprotein substrate | - | 0.8102 | 81.02% |
| CYP3A4 substrate | + | 0.5326 | 53.26% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8643 | 86.43% |
| CYP3A4 inhibition | - | 0.9047 | 90.47% |
| CYP2C9 inhibition | - | 0.7785 | 77.85% |
| CYP2C19 inhibition | - | 0.7044 | 70.44% |
| CYP2D6 inhibition | - | 0.9057 | 90.57% |
| CYP1A2 inhibition | - | 0.7396 | 73.96% |
| CYP2C8 inhibition | - | 0.9296 | 92.96% |
| CYP inhibitory promiscuity | - | 0.8368 | 83.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5960 | 59.60% |
| Eye corrosion | - | 0.9823 | 98.23% |
| Eye irritation | - | 0.7051 | 70.51% |
| Skin irritation | - | 0.6811 | 68.11% |
| Skin corrosion | - | 0.9410 | 94.10% |
| Ames mutagenesis | - | 0.6270 | 62.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6089 | 60.89% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5125 | 51.25% |
| skin sensitisation | - | 0.6269 | 62.69% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5136 | 51.36% |
| Acute Oral Toxicity (c) | III | 0.6258 | 62.58% |
| Estrogen receptor binding | - | 0.5806 | 58.06% |
| Androgen receptor binding | + | 0.5368 | 53.68% |
| Thyroid receptor binding | + | 0.6214 | 62.14% |
| Glucocorticoid receptor binding | + | 0.6360 | 63.60% |
| Aromatase binding | - | 0.7578 | 75.78% |
| PPAR gamma | - | 0.6663 | 66.63% |
| Honey bee toxicity | - | 0.8606 | 86.06% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9146 | 91.46% |
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 | 96.92% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.76% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.25% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.03% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 92.58% | 94.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.25% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.99% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.46% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.29% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.33% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.02% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.99% | 90.71% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.83% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.81% | 95.89% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.23% | 97.79% |
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 | 101939808 |
| LOTUS | LTS0228513 |
| wikiData | Q105116855 |