(4aS,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran
| Internal ID | 837de8ae-2b36-4d56-bf04-a21203b083f1 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | (4aS,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O/c1-13-14-6-7-18-19(2,3)9-5-10-20(18,4)16(14)12-17-15(13)8-11-21-17/h8,11,13-14,16,18H,5-7,9-10,12H2,1-4H3/t13-,14+,16+,18+,20-/m1/s1 |
| InChI Key | IKJJQJVKGWMIBD-WNEFFWMYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O |
| Molecular Weight | 286.50 g/mol |
| Exact Mass | 286.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 5.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of (4aS,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran](https://plantaedb.com/storage/docs/compounds/2023/11/afb11850-85e8-11ee-93f0-7741083fe3b4.jpg "2D Structure of (4aS,6aS,7R,11aS,11bR)-4,4,7,11b-tetramethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | + | 0.9126 | 91.26% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.3629 | 36.29% |
| OATP2B1 inhibitior | - | 0.8636 | 86.36% |
| OATP1B1 inhibitior | + | 0.8828 | 88.28% |
| OATP1B3 inhibitior | + | 0.9637 | 96.37% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.6447 | 64.47% |
| P-glycoprotein inhibitior | - | 0.6778 | 67.78% |
| P-glycoprotein substrate | - | 0.8243 | 82.43% |
| CYP3A4 substrate | + | 0.6105 | 61.05% |
| CYP2C9 substrate | - | 0.7874 | 78.74% |
| CYP2D6 substrate | - | 0.6570 | 65.70% |
| CYP3A4 inhibition | - | 0.8903 | 89.03% |
| CYP2C9 inhibition | - | 0.7033 | 70.33% |
| CYP2C19 inhibition | + | 0.6480 | 64.80% |
| CYP2D6 inhibition | - | 0.8844 | 88.44% |
| CYP1A2 inhibition | - | 0.7001 | 70.01% |
| CYP2C8 inhibition | + | 0.6462 | 64.62% |
| CYP inhibitory promiscuity | - | 0.6474 | 64.74% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7000 | 70.00% |
| Carcinogenicity (trinary) | Non-required | 0.4980 | 49.80% |
| Eye corrosion | - | 0.9547 | 95.47% |
| Eye irritation | - | 0.9711 | 97.11% |
| Skin irritation | - | 0.7253 | 72.53% |
| Skin corrosion | - | 0.9534 | 95.34% |
| Ames mutagenesis | - | 0.8670 | 86.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9025 | 90.25% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | + | 0.4832 | 48.32% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7694 | 76.94% |
| Acute Oral Toxicity (c) | III | 0.7171 | 71.71% |
| Estrogen receptor binding | + | 0.8410 | 84.10% |
| Androgen receptor binding | + | 0.6522 | 65.22% |
| Thyroid receptor binding | + | 0.7441 | 74.41% |
| Glucocorticoid receptor binding | + | 0.6398 | 63.98% |
| Aromatase binding | + | 0.6972 | 69.72% |
| PPAR gamma | + | 0.6046 | 60.46% |
| Honey bee toxicity | - | 0.8306 | 83.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 | 96.76% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.30% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.63% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.56% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.85% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.08% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.63% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.51% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.09% | 92.94% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.42% | 98.95% |
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 | 101242465 |
| LOTUS | LTS0065937 |
| wikiData | Q105114685 |