7-(2-Hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol
| Internal ID | c8a3ea55-e2a0-4e18-a94c-d94c95d3b25f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 7-(2-hydroxypropan-2-yl)-1,8a-dimethyl-2,3,4,6,7,8-hexahydronaphthalene-1,6-diol |
| SMILES (Canonical) | CC1(CCCC2=CC(C(CC21C)C(C)(C)O)O)O |
| SMILES (Isomeric) | CC1(CCCC2=CC(C(CC21C)C(C)(C)O)O)O |
| InChI | InChI=1S/C15H26O3/c1-13(2,17)11-9-14(3)10(8-12(11)16)6-5-7-15(14,4)18/h8,11-12,16-18H,5-7,9H2,1-4H3 |
| InChI Key | UQRWFXHGOXVIPI-UHFFFAOYSA-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) | 60.70 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.01 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9947 | 99.47% |
| Caco-2 | + | 0.8154 | 81.54% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5977 | 59.77% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9324 | 93.24% |
| OATP1B3 inhibitior | + | 0.9341 | 93.41% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.8166 | 81.66% |
| P-glycoprotein inhibitior | - | 0.9547 | 95.47% |
| P-glycoprotein substrate | - | 0.8216 | 82.16% |
| CYP3A4 substrate | + | 0.5406 | 54.06% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8254 | 82.54% |
| CYP2C9 inhibition | - | 0.8147 | 81.47% |
| CYP2C19 inhibition | - | 0.7913 | 79.13% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | - | 0.8544 | 85.44% |
| CYP2C8 inhibition | - | 0.7997 | 79.97% |
| CYP inhibitory promiscuity | - | 0.7645 | 76.45% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5619 | 56.19% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.8519 | 85.19% |
| Skin irritation | + | 0.5210 | 52.10% |
| Skin corrosion | - | 0.9433 | 94.33% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6470 | 64.70% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6179 | 61.79% |
| skin sensitisation | - | 0.5752 | 57.52% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7299 | 72.99% |
| Acute Oral Toxicity (c) | I | 0.6629 | 66.29% |
| Estrogen receptor binding | - | 0.6768 | 67.68% |
| Androgen receptor binding | - | 0.6288 | 62.88% |
| Thyroid receptor binding | + | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | - | 0.5759 | 57.59% |
| Aromatase binding | - | 0.5363 | 53.63% |
| PPAR gamma | - | 0.7825 | 78.25% |
| Honey bee toxicity | - | 0.8774 | 87.74% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9852 | 98.52% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.84% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.34% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.90% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.81% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.04% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.87% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.43% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.34% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.17% | 93.04% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.72% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162815017 |
| LOTUS | LTS0035354 |
| wikiData | Q104198704 |