(1R,2R,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-ol
| Internal ID | 9082e4c9-a1af-4098-b5e5-8b5ed0bcb280 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,2R,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-ol |
| SMILES (Canonical) | CC1=CCCC2(C(O2)C(C(CC1)C(C)C)O)C |
| SMILES (Isomeric) | C/C/1=C\CC[C@]2([C@H](O2)[C@@H]([C@@H](CC1)C(C)C)O)C |
| InChI | InChI=1S/C15H26O2/c1-10(2)12-8-7-11(3)6-5-9-15(4)14(17-15)13(12)16/h6,10,12-14,16H,5,7-9H2,1-4H3/b11-6+/t12-,13+,14+,15-/m0/s1 |
| InChI Key | KLQPHHIQARFSDE-XAZLDPBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O2 |
| Molecular Weight | 238.37 g/mol |
| Exact Mass | 238.193280068 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.30 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-ol](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r3s6e10s-610-dimethyl-3-propan-2-yl-11-oxabicyclo810undec-6-en-2-ol.jpg "2D Structure of (1R,2R,3S,6E,10S)-6,10-dimethyl-3-propan-2-yl-11-oxabicyclo[8.1.0]undec-6-en-2-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | + | 0.8474 | 84.74% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.4951 | 49.51% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.9564 | 95.64% |
| OATP1B3 inhibitior | + | 0.9563 | 95.63% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8054 | 80.54% |
| P-glycoprotein inhibitior | - | 0.9283 | 92.83% |
| P-glycoprotein substrate | - | 0.8618 | 86.18% |
| CYP3A4 substrate | + | 0.5333 | 53.33% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.6974 | 69.74% |
| CYP3A4 inhibition | - | 0.7997 | 79.97% |
| CYP2C9 inhibition | - | 0.6161 | 61.61% |
| CYP2C19 inhibition | + | 0.5275 | 52.75% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | + | 0.6411 | 64.11% |
| CYP2C8 inhibition | - | 0.8187 | 81.87% |
| CYP inhibitory promiscuity | - | 0.8955 | 89.55% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5583 | 55.83% |
| Eye corrosion | - | 0.9723 | 97.23% |
| Eye irritation | - | 0.7181 | 71.81% |
| Skin irritation | + | 0.5135 | 51.35% |
| Skin corrosion | - | 0.9342 | 93.42% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4790 | 47.90% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.6820 | 68.20% |
| skin sensitisation | + | 0.4802 | 48.02% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6397 | 63.97% |
| Acute Oral Toxicity (c) | III | 0.6577 | 65.77% |
| Estrogen receptor binding | - | 0.8577 | 85.77% |
| Androgen receptor binding | - | 0.5141 | 51.41% |
| Thyroid receptor binding | + | 0.5360 | 53.60% |
| Glucocorticoid receptor binding | - | 0.5153 | 51.53% |
| Aromatase binding | - | 0.8659 | 86.59% |
| PPAR gamma | - | 0.6595 | 65.95% |
| Honey bee toxicity | - | 0.9173 | 91.73% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.8775 | 87.75% |
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 | 95.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.98% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.22% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.03% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.70% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.03% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.54% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.73% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.27% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.99% | 89.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.76% | 93.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.43% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.51% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.27% | 94.45% |
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