5-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol
| Internal ID | 46c33c4f-fcca-40d9-bbfd-90bed6181f8d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | 5-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol |
| SMILES (Canonical) | CC1=CCC2C1C(C(CCC2=C)C(C)CCC3C(O3)(C)C)O |
| SMILES (Isomeric) | CC1=CCC2C1C(C(CCC2=C)C(C)CCC3C(O3)(C)C)O |
| InChI | InChI=1S/C20H32O2/c1-12-6-10-16(13(2)8-11-17-20(4,5)22-17)19(21)18-14(3)7-9-15(12)18/h7,13,15-19,21H,1,6,8-11H2,2-5H3 |
| InChI Key | BVMKCYLMRUCEQB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O2 |
| Molecular Weight | 304.50 g/mol |
| Exact Mass | 304.240230259 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 4.49 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 5-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol](https://plantaedb.com/storage/docs/compounds/2023/11/14324e00-85d0-11ee-a1d0-f981d50fa9c4.jpg "2D Structure of 5-[4-(3,3-dimethyloxiran-2-yl)butan-2-yl]-3-methyl-8-methylidene-3a,4,5,6,7,8a-hexahydro-1H-azulen-4-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9894 | 98.94% |
| Caco-2 | + | 0.5432 | 54.32% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4078 | 40.78% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8993 | 89.93% |
| OATP1B3 inhibitior | + | 0.9142 | 91.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4928 | 49.28% |
| P-glycoprotein inhibitior | - | 0.7887 | 78.87% |
| P-glycoprotein substrate | - | 0.5826 | 58.26% |
| CYP3A4 substrate | + | 0.5870 | 58.70% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.6974 | 69.74% |
| CYP3A4 inhibition | - | 0.7127 | 71.27% |
| CYP2C9 inhibition | - | 0.5783 | 57.83% |
| CYP2C19 inhibition | - | 0.5629 | 56.29% |
| CYP2D6 inhibition | - | 0.9319 | 93.19% |
| CYP1A2 inhibition | + | 0.5976 | 59.76% |
| CYP2C8 inhibition | - | 0.7235 | 72.35% |
| CYP inhibitory promiscuity | - | 0.7617 | 76.17% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6323 | 63.23% |
| Eye corrosion | - | 0.9753 | 97.53% |
| Eye irritation | - | 0.9215 | 92.15% |
| Skin irritation | - | 0.5489 | 54.89% |
| Skin corrosion | - | 0.9289 | 92.89% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4733 | 47.33% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5446 | 54.46% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | + | 0.4636 | 46.36% |
| Acute Oral Toxicity (c) | III | 0.6785 | 67.85% |
| Estrogen receptor binding | + | 0.6769 | 67.69% |
| Androgen receptor binding | + | 0.6114 | 61.14% |
| Thyroid receptor binding | + | 0.6620 | 66.20% |
| Glucocorticoid receptor binding | + | 0.7267 | 72.67% |
| Aromatase binding | - | 0.6917 | 69.17% |
| PPAR gamma | - | 0.6080 | 60.80% |
| Honey bee toxicity | - | 0.8385 | 83.85% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9682 | 96.82% |
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 | 94.97% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.28% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.95% | 97.09% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.54% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.08% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.52% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.40% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.01% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.72% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.34% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.36% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.12% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.04% | 95.93% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.14% | 96.43% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.24% | 96.47% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.19% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.95% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.34% | 90.71% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 81.10% | 93.18% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.69% | 96.61% |
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 | 74051993 |
| LOTUS | LTS0008547 |
| wikiData | Q104946647 |