methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate
| Internal ID | 20ddfb30-0eef-4b07-a18e-190824a4102e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H32O6/c1-13(24)29-18-7-9-21(2,3)23(26)10-6-14-16(22(18,23)4)12-17-15(8-11-28-17)19(14)20(25)27-5/h8,11,14,16,18-19,26H,6-7,9-10,12H2,1-5H3/t14-,16+,18+,19+,22+,23-/m1/s1 |
| InChI Key | YKYVQVVITOKCCL-AOKVBNASSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H32O6 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.21988874 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.61 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/a642b8d0-8585-11ee-8526-fb37ff40b4eb.jpg "2D Structure of methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.5716 | 57.16% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7984 | 79.84% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8781 | 87.81% |
| OATP1B3 inhibitior | + | 0.8083 | 80.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.6745 | 67.45% |
| P-glycoprotein inhibitior | + | 0.6451 | 64.51% |
| P-glycoprotein substrate | - | 0.6400 | 64.00% |
| CYP3A4 substrate | + | 0.7110 | 71.10% |
| CYP2C9 substrate | - | 0.7982 | 79.82% |
| CYP2D6 substrate | - | 0.8292 | 82.92% |
| CYP3A4 inhibition | - | 0.5131 | 51.31% |
| CYP2C9 inhibition | - | 0.5945 | 59.45% |
| CYP2C19 inhibition | - | 0.7590 | 75.90% |
| CYP2D6 inhibition | - | 0.9542 | 95.42% |
| CYP1A2 inhibition | - | 0.5622 | 56.22% |
| CYP2C8 inhibition | + | 0.5711 | 57.11% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9326 | 93.26% |
| Skin irritation | - | 0.6611 | 66.11% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6770 | 67.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7265 | 72.65% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | - | 0.5073 | 50.73% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.5722 | 57.22% |
| Acute Oral Toxicity (c) | II | 0.3641 | 36.41% |
| Estrogen receptor binding | + | 0.8975 | 89.75% |
| Androgen receptor binding | + | 0.7977 | 79.77% |
| Thyroid receptor binding | + | 0.6209 | 62.09% |
| Glucocorticoid receptor binding | + | 0.7764 | 77.64% |
| Aromatase binding | + | 0.7041 | 70.41% |
| PPAR gamma | + | 0.6285 | 62.85% |
| Honey bee toxicity | - | 0.7173 | 71.73% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9914 | 99.14% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.81% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.37% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.01% | 92.62% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.47% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.43% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.92% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.55% | 98.95% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.53% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.78% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.63% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.38% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.79% | 100.00% |
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 | 11373092 |
| LOTUS | LTS0228296 |
| wikiData | Q105349977 |