6-(4-Hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)-2-methylheptan-3-one
| Internal ID | 13871a6e-ebaa-4445-930c-20c7a9f1d2b6 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids > Pachydictyane and cneorubin diterpenoids |
| IUPAC Name | 6-(4-hydroxy-3,8-dimethyl-1,3a,4,5,6,7-hexahydroazulen-5-yl)-2-methylheptan-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H32O2/c1-12(2)18(21)11-8-14(4)17-10-6-13(3)16-9-7-15(5)19(16)20(17)22/h7,12,14,17,19-20,22H,6,8-11H2,1-5H3 |
| InChI Key | HXCYOOITWWXZRA-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) | 37.30 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 4.68 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9971 | 99.71% |
| Caco-2 | + | 0.8265 | 82.65% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6847 | 68.47% |
| OATP2B1 inhibitior | - | 0.8585 | 85.85% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9311 | 93.11% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.6848 | 68.48% |
| P-glycoprotein inhibitior | - | 0.6521 | 65.21% |
| P-glycoprotein substrate | - | 0.6779 | 67.79% |
| CYP3A4 substrate | + | 0.5432 | 54.32% |
| CYP2C9 substrate | - | 0.8348 | 83.48% |
| CYP2D6 substrate | - | 0.7470 | 74.70% |
| CYP3A4 inhibition | - | 0.8301 | 83.01% |
| CYP2C9 inhibition | - | 0.7791 | 77.91% |
| CYP2C19 inhibition | - | 0.7597 | 75.97% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.5431 | 54.31% |
| CYP2C8 inhibition | - | 0.8929 | 89.29% |
| CYP inhibitory promiscuity | - | 0.7828 | 78.28% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6184 | 61.84% |
| Eye corrosion | - | 0.9729 | 97.29% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | + | 0.5121 | 51.21% |
| Skin corrosion | - | 0.9489 | 94.89% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6686 | 66.86% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.5747 | 57.47% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.5826 | 58.26% |
| Acute Oral Toxicity (c) | III | 0.6175 | 61.75% |
| Estrogen receptor binding | - | 0.5402 | 54.02% |
| Androgen receptor binding | + | 0.6733 | 67.33% |
| Thyroid receptor binding | + | 0.5554 | 55.54% |
| Glucocorticoid receptor binding | - | 0.5494 | 54.94% |
| Aromatase binding | - | 0.7976 | 79.76% |
| PPAR gamma | - | 0.5735 | 57.35% |
| Honey bee toxicity | - | 0.8670 | 86.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.48% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.06% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.93% | 97.25% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.04% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.93% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 90.72% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.58% | 97.09% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.65% | 96.47% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.50% | 89.63% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 86.09% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.84% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.99% | 93.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.74% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73836267 |
| LOTUS | LTS0225997 |
| wikiData | Q105034928 |