(5aS,9aS,9bS)-9b-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][1]benzofuran-2-one
| Internal ID | 39bb8b3b-970d-47ca-9c0a-ff177b195307 |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5aS,9aS,9bS)-9b-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][1]benzofuran-2-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-14(2)8-5-9-15(3)12(14)7-6-11-10-13(17)19-16(11,15)18-4/h10,12H,5-9H2,1-4H3/t12-,15-,16-/m0/s1 |
| InChI Key | CJEOFTJYZKKWGO-RCBQFDQVSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.44 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of (5aS,9aS,9bS)-9b-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][1]benzofuran-2-one](https://plantaedb.com/storage/docs/compounds/2023/11/5as9as9bs-9b-methoxy-669a-trimethyl-455a789-hexahydrobenzog1benzofuran-2-one.jpg "2D Structure of (5aS,9aS,9bS)-9b-methoxy-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[g][1]benzofuran-2-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.9276 | 92.76% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6605 | 66.05% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9664 | 96.64% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | - | 0.7555 | 75.55% |
| P-glycoprotein inhibitior | - | 0.9074 | 90.74% |
| P-glycoprotein substrate | - | 0.9166 | 91.66% |
| CYP3A4 substrate | + | 0.6413 | 64.13% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8992 | 89.92% |
| CYP3A4 inhibition | - | 0.7243 | 72.43% |
| CYP2C9 inhibition | - | 0.6553 | 65.53% |
| CYP2C19 inhibition | + | 0.5157 | 51.57% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | + | 0.5932 | 59.32% |
| CYP2C8 inhibition | - | 0.5834 | 58.34% |
| CYP inhibitory promiscuity | - | 0.6040 | 60.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5042 | 50.42% |
| Eye corrosion | - | 0.9820 | 98.20% |
| Eye irritation | - | 0.8421 | 84.21% |
| Skin irritation | - | 0.6196 | 61.96% |
| Skin corrosion | - | 0.9476 | 94.76% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4940 | 49.40% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | + | 0.5326 | 53.26% |
| skin sensitisation | - | 0.6478 | 64.78% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8250 | 82.50% |
| Nephrotoxicity | - | 0.5937 | 59.37% |
| Acute Oral Toxicity (c) | III | 0.4914 | 49.14% |
| Estrogen receptor binding | + | 0.7247 | 72.47% |
| Androgen receptor binding | + | 0.6527 | 65.27% |
| Thyroid receptor binding | + | 0.5441 | 54.41% |
| Glucocorticoid receptor binding | + | 0.5395 | 53.95% |
| Aromatase binding | + | 0.5679 | 56.79% |
| PPAR gamma | + | 0.5755 | 57.55% |
| Honey bee toxicity | - | 0.8572 | 85.72% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9962 | 99.62% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.33% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.63% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.42% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.89% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.84% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.09% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.15% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.84% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.71% | 94.75% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.41% | 95.89% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 85.76% | 94.00% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 85.02% | 93.99% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.66% | 91.49% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.00% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 80.91% | 93.40% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.68% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.43% | 82.69% |
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 | 101317803 |
| LOTUS | LTS0207370 |
| wikiData | Q104960947 |