6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol
| Internal ID | c28ae325-35fc-43c9-9afa-b7b5db1ebef8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesquiterpenoids > Eremophilane, 8,9-secoeremophilane and furoeremophilane sesquiterpenoids |
| IUPAC Name | 6-(2-hydroxypropan-2-yl)-4,4a-dimethyl-2,3,4,5,6,7-hexahydro-1H-naphthalene-1,3-diol |
| SMILES (Canonical) | CC1C(CC(C2=CCC(CC12C)C(C)(C)O)O)O |
| SMILES (Isomeric) | CC1C(CC(C2=CCC(CC12C)C(C)(C)O)O)O |
| InChI | InChI=1S/C15H26O3/c1-9-12(16)7-13(17)11-6-5-10(14(2,3)18)8-15(9,11)4/h6,9-10,12-13,16-18H,5,7-8H2,1-4H3 |
| InChI Key | OTYLTSXSAIKBHG-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 | 1.30 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6353 | 63.53% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.5142 | 51.42% |
| OATP2B1 inhibitior | - | 0.8505 | 85.05% |
| OATP1B1 inhibitior | + | 0.9322 | 93.22% |
| OATP1B3 inhibitior | + | 0.9462 | 94.62% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8925 | 89.25% |
| P-glycoprotein inhibitior | - | 0.9426 | 94.26% |
| P-glycoprotein substrate | - | 0.7251 | 72.51% |
| CYP3A4 substrate | + | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 0.5811 | 58.11% |
| CYP2D6 substrate | - | 0.7340 | 73.40% |
| CYP3A4 inhibition | - | 0.8466 | 84.66% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.7068 | 70.68% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.8649 | 86.49% |
| CYP2C8 inhibition | - | 0.7709 | 77.09% |
| CYP inhibitory promiscuity | - | 0.6522 | 65.22% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5383 | 53.83% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.8888 | 88.88% |
| Skin irritation | - | 0.5734 | 57.34% |
| Skin corrosion | - | 0.9273 | 92.73% |
| Ames mutagenesis | - | 0.8244 | 82.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6463 | 64.63% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.5529 | 55.29% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.7144 | 71.44% |
| Acute Oral Toxicity (c) | I | 0.5282 | 52.82% |
| Estrogen receptor binding | - | 0.5608 | 56.08% |
| Androgen receptor binding | - | 0.6918 | 69.18% |
| Thyroid receptor binding | + | 0.6773 | 67.73% |
| Glucocorticoid receptor binding | - | 0.5060 | 50.60% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | - | 0.7808 | 78.08% |
| Honey bee toxicity | - | 0.8738 | 87.38% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9779 | 97.79% |
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 | 96.98% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.01% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.51% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.39% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.53% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.34% | 98.95% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.84% | 96.77% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.43% | 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 | 162913747 |
| LOTUS | LTS0147741 |
| wikiData | Q104193736 |