(6aR,6aS,6bR,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicene-2,6-dione
| Internal ID | 1b29a132-908a-4874-a64d-f3327cf8edb9 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Cyclic ketones > Cyclohexenones |
| IUPAC Name | (6aR,6aS,6bR,8aR,11S,12aR,14aR)-3-hydroxy-4,6a,6b,8a,11,14a-hexamethyl-6a,7,8,9,10,11,12,12a,13,14-decahydropicene-2,6-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H38O3/c1-16-7-8-25(3)9-11-28(6)24-21(30)14-18-17(2)23(31)20(29)15-19(18)26(24,4)10-12-27(28,5)22(25)13-16/h14-16,22,24,31H,7-13H2,1-6H3/t16-,22+,24-,25+,26-,27-,28+/m0/s1 |
| InChI Key | JCKBQNVNIHVDDV-VTXBHCJRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H38O3 |
| Molecular Weight | 422.60 g/mol |
| Exact Mass | 422.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 6.50 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6244 | 62.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7920 | 79.20% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8564 | 85.64% |
| OATP1B3 inhibitior | + | 0.9699 | 96.99% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8487 | 84.87% |
| P-glycoprotein inhibitior | - | 0.4868 | 48.68% |
| P-glycoprotein substrate | - | 0.5819 | 58.19% |
| CYP3A4 substrate | + | 0.6661 | 66.61% |
| CYP2C9 substrate | - | 0.8170 | 81.70% |
| CYP2D6 substrate | - | 0.8714 | 87.14% |
| CYP3A4 inhibition | - | 0.8171 | 81.71% |
| CYP2C9 inhibition | - | 0.8289 | 82.89% |
| CYP2C19 inhibition | - | 0.8785 | 87.85% |
| CYP2D6 inhibition | - | 0.9167 | 91.67% |
| CYP1A2 inhibition | - | 0.7875 | 78.75% |
| CYP2C8 inhibition | + | 0.4829 | 48.29% |
| CYP inhibitory promiscuity | - | 0.9014 | 90.14% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5193 | 51.93% |
| Eye corrosion | - | 0.9920 | 99.20% |
| Eye irritation | - | 0.9349 | 93.49% |
| Skin irritation | + | 0.5905 | 59.05% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7812 | 78.12% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5449 | 54.49% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.6150 | 61.50% |
| Acute Oral Toxicity (c) | III | 0.6525 | 65.25% |
| Estrogen receptor binding | + | 0.7808 | 78.08% |
| Androgen receptor binding | + | 0.7446 | 74.46% |
| Thyroid receptor binding | + | 0.7343 | 73.43% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.8677 | 86.77% |
| PPAR gamma | + | 0.6687 | 66.87% |
| Honey bee toxicity | - | 0.8504 | 85.04% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.94% | 97.09% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.83% | 94.78% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.85% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.38% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.13% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.16% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.23% | 82.69% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 87.37% | 92.94% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.40% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.25% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.57% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.56% | 100.00% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 81.56% | 86.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.67% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163073744 |
| LOTUS | LTS0104332 |
| wikiData | Q105124879 |