3b,6,6,9a-Tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one
| Internal ID | a801a25c-2602-4085-9394-41e9d97f7765 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 16-oxosteroids |
| IUPAC Name | 3b,6,6,9a-tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O2/c1-18(2)9-5-10-19(3)14(18)8-11-20(4)15(19)7-6-13-12-16(21)22-17(13)20/h12,14-15,17H,5-11H2,1-4H3 |
| InChI Key | KCQNXASTIDSWCH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O2 |
| Molecular Weight | 302.50 g/mol |
| Exact Mass | 302.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 4.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3b,6,6,9a-Tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/3b669a-tetramethyl-3a455a7899b1011-decahydronaphtho12-g1benzofuran-2-one.jpg "2D Structure of 3b,6,6,9a-Tetramethyl-3a,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[1,2-g][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8461 | 84.61% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5105 | 51.05% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.8967 | 89.67% |
| OATP1B3 inhibitior | + | 0.9487 | 94.87% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6113 | 61.13% |
| P-glycoprotein inhibitior | - | 0.5286 | 52.86% |
| P-glycoprotein substrate | - | 0.9325 | 93.25% |
| CYP3A4 substrate | + | 0.6031 | 60.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9055 | 90.55% |
| CYP3A4 inhibition | - | 0.8260 | 82.60% |
| CYP2C9 inhibition | - | 0.7866 | 78.66% |
| CYP2C19 inhibition | + | 0.7733 | 77.33% |
| CYP2D6 inhibition | - | 0.9040 | 90.40% |
| CYP1A2 inhibition | - | 0.5595 | 55.95% |
| CYP2C8 inhibition | - | 0.8556 | 85.56% |
| CYP inhibitory promiscuity | - | 0.6996 | 69.96% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5075 | 50.75% |
| Eye corrosion | - | 0.9761 | 97.61% |
| Eye irritation | - | 0.9243 | 92.43% |
| Skin irritation | - | 0.5928 | 59.28% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6853 | 68.53% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5230 | 52.30% |
| skin sensitisation | + | 0.5921 | 59.21% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.8049 | 80.49% |
| Estrogen receptor binding | + | 0.9084 | 90.84% |
| Androgen receptor binding | + | 0.6101 | 61.01% |
| Thyroid receptor binding | + | 0.6954 | 69.54% |
| Glucocorticoid receptor binding | + | 0.8372 | 83.72% |
| Aromatase binding | + | 0.5763 | 57.63% |
| PPAR gamma | + | 0.6954 | 69.54% |
| Honey bee toxicity | - | 0.9018 | 90.18% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9948 | 99.48% |
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 | 96.15% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.40% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.11% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.19% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.68% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.53% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.98% | 82.69% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 85.89% | 93.40% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.47% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.00% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.61% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.11% | 93.04% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.69% | 99.23% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.77% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14379780 |
| LOTUS | LTS0097979 |
| wikiData | Q105138891 |