(5aS,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran
| Internal ID | dd37438f-4a53-468a-b6a8-0659d89aeb3a |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | (5aS,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H22O/c1-14(2)7-4-8-15(3)12-10-16-9-11(12)5-6-13(14)15/h9-10,13H,4-8H2,1-3H3/t13-,15-/m0/s1 |
| InChI Key | MPZXOTRFHATPCS-ZFWWWQNUSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H22O |
| Molecular Weight | 218.33 g/mol |
| Exact Mass | 218.167065321 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.31 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (5aS,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran](https://plantaedb.com/storage/docs/compounds/2023/11/5as9ar-669a-trimethyl-455a789-hexahydrobenzoe2benzofuran.jpg "2D Structure of (5aS,9aR)-6,6,9a-trimethyl-4,5,5a,7,8,9-hexahydrobenzo[e][2]benzofuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9963 | 99.63% |
| Caco-2 | + | 0.8783 | 87.83% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4664 | 46.64% |
| OATP2B1 inhibitior | - | 0.8519 | 85.19% |
| OATP1B1 inhibitior | + | 0.9047 | 90.47% |
| OATP1B3 inhibitior | + | 0.9559 | 95.59% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7401 | 74.01% |
| P-glycoprotein inhibitior | - | 0.9531 | 95.31% |
| P-glycoprotein substrate | - | 0.9317 | 93.17% |
| CYP3A4 substrate | + | 0.5231 | 52.31% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.6570 | 65.70% |
| CYP3A4 inhibition | - | 0.9218 | 92.18% |
| CYP2C9 inhibition | - | 0.7084 | 70.84% |
| CYP2C19 inhibition | + | 0.6284 | 62.84% |
| CYP2D6 inhibition | - | 0.8564 | 85.64% |
| CYP1A2 inhibition | - | 0.7030 | 70.30% |
| CYP2C8 inhibition | - | 0.6899 | 68.99% |
| CYP inhibitory promiscuity | - | 0.6081 | 60.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4567 | 45.67% |
| Eye corrosion | - | 0.9332 | 93.32% |
| Eye irritation | - | 0.6505 | 65.05% |
| Skin irritation | - | 0.7360 | 73.60% |
| Skin corrosion | - | 0.9566 | 95.66% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4193 | 41.93% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5647 | 56.47% |
| skin sensitisation | + | 0.4742 | 47.42% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.6889 | 68.89% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.7043 | 70.43% |
| Acute Oral Toxicity (c) | III | 0.6627 | 66.27% |
| Estrogen receptor binding | - | 0.9328 | 93.28% |
| Androgen receptor binding | - | 0.5627 | 56.27% |
| Thyroid receptor binding | - | 0.7289 | 72.89% |
| Glucocorticoid receptor binding | - | 0.7852 | 78.52% |
| Aromatase binding | - | 0.6631 | 66.31% |
| PPAR gamma | - | 0.7058 | 70.58% |
| Honey bee toxicity | - | 0.8870 | 88.70% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 | 95.62% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.13% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.83% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.11% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.74% | 96.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.11% | 95.89% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.72% | 92.94% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 80.79% | 93.99% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.26% | 93.04% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162924180 |
| LOTUS | LTS0248872 |
| wikiData | Q105169848 |