(1R,2R,3S,7R,10S)-6-Methylene-10-methyl-3-isopropyl-11-oxabicyclo[8.1.0]undecane-2,7-diol
| Internal ID | d4aae5fa-0746-472a-8e66-da9154bc7ac4 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Germacrane sesquiterpenoids |
| IUPAC Name | (1R,2R,3S,7R,10S)-10-methyl-6-methylidene-3-propan-2-yl-11-oxabicyclo[8.1.0]undecane-2,7-diol |
| SMILES (Canonical) | CC(C)C1CCC(=C)C(CCC2(C(C1O)O2)C)O |
| SMILES (Isomeric) | CC(C)[C@@H]1CCC(=C)[C@@H](CC[C@]2([C@@H]([C@@H]1O)O2)C)O |
| InChI | InChI=1S/C15H26O3/c1-9(2)11-6-5-10(3)12(16)7-8-15(4)14(18-15)13(11)17/h9,11-14,16-17H,3,5-8H2,1-2,4H3/t11-,12+,13+,14+,15-/m0/s1 |
| InChI Key | BLDFJCQBBCUILK-JARUQAPTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H26O3 |
| Molecular Weight | 254.36 g/mol |
| Exact Mass | 254.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 53.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.27 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (1R,2R,3S,7R,10S)-6-Methylene-10-methyl-3-isopropyl-11-oxabicyclo[8.1.0]undecane-2,7-diol](https://plantaedb.com/storage/docs/compounds/2023/07/1r2r3s7r10s-6-methylene-10-methyl-3-isopropyl-11-oxabicyclo810undecane-27-diol.jpg "2D Structure of (1R,2R,3S,7R,10S)-6-Methylene-10-methyl-3-isopropyl-11-oxabicyclo[8.1.0]undecane-2,7-diol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | + | 0.6766 | 67.66% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4689 | 46.89% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9501 | 95.01% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.8945 | 89.45% |
| P-glycoprotein inhibitior | - | 0.9121 | 91.21% |
| P-glycoprotein substrate | - | 0.8350 | 83.50% |
| CYP3A4 substrate | + | 0.5502 | 55.02% |
| CYP2C9 substrate | - | 0.6219 | 62.19% |
| CYP2D6 substrate | - | 0.6974 | 69.74% |
| CYP3A4 inhibition | - | 0.7115 | 71.15% |
| CYP2C9 inhibition | - | 0.6455 | 64.55% |
| CYP2C19 inhibition | - | 0.5436 | 54.36% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | + | 0.5235 | 52.35% |
| CYP2C8 inhibition | - | 0.9215 | 92.15% |
| CYP inhibitory promiscuity | - | 0.9104 | 91.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9805 | 98.05% |
| Eye irritation | - | 0.7835 | 78.35% |
| Skin irritation | - | 0.5330 | 53.30% |
| Skin corrosion | - | 0.9264 | 92.64% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6180 | 61.80% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.4939 | 49.39% |
| Acute Oral Toxicity (c) | III | 0.5403 | 54.03% |
| Estrogen receptor binding | + | 0.5356 | 53.56% |
| Androgen receptor binding | - | 0.5088 | 50.88% |
| Thyroid receptor binding | + | 0.6461 | 64.61% |
| Glucocorticoid receptor binding | + | 0.7383 | 73.83% |
| Aromatase binding | - | 0.6176 | 61.76% |
| PPAR gamma | - | 0.6386 | 63.86% |
| Honey bee toxicity | - | 0.8906 | 89.06% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9436 | 94.36% |
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 | 94.33% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.83% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.73% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.03% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.23% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.48% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.75% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.70% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.02% | 97.09% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 84.94% | 95.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.91% | 93.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.49% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.12% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.47% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.46% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.08% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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