dimethyl (4aS,6aS,7R,11aS,11bS)-11b-formyl-4a-hydroxy-7-methyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4,4-dicarboxylate
| Internal ID | b96e4d54-5e97-4836-b4b6-107c296a331a |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | dimethyl (4aS,6aS,7R,11aS,11bS)-11b-formyl-4a-hydroxy-7-methyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4,4-dicarboxylate |
| SMILES (Canonical) | CC1C2CCC3(C(C2CC4=C1C=CO4)(CCCC3(C(=O)OC)C(=O)OC)C=O)O |
| SMILES (Isomeric) | C[C@@H]1[C@@H]2CC[C@@]3([C@@]([C@H]2CC4=C1C=CO4)(CCCC3(C(=O)OC)C(=O)OC)C=O)O |
| InChI | InChI=1S/C22H28O7/c1-13-14-5-9-22(26)20(12-23,16(14)11-17-15(13)6-10-29-17)7-4-8-21(22,18(24)27-2)19(25)28-3/h6,10,12-14,16,26H,4-5,7-9,11H2,1-3H3/t13-,14+,16+,20+,22+/m1/s1 |
| InChI Key | GJWHPPVSGXEHIR-GNRDPHKPSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C22H28O7 |
| Molecular Weight | 404.50 g/mol |
| Exact Mass | 404.18350323 g/mol |
| Topological Polar Surface Area (TPSA) | 103.00 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.40 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of dimethyl (4aS,6aS,7R,11aS,11bS)-11b-formyl-4a-hydroxy-7-methyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4,4-dicarboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/69af9d70-8550-11ee-9b02-db9dcd089947.jpg "2D Structure of dimethyl (4aS,6aS,7R,11aS,11bS)-11b-formyl-4a-hydroxy-7-methyl-2,3,5,6,6a,7,11,11a-octahydro-1H-naphtho[2,1-f][1]benzofuran-4,4-dicarboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5615 | 56.15% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7848 | 78.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8882 | 88.82% |
| OATP1B3 inhibitior | + | 0.8419 | 84.19% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8071 | 80.71% |
| BSEP inhibitior | + | 0.5846 | 58.46% |
| P-glycoprotein inhibitior | - | 0.6046 | 60.46% |
| P-glycoprotein substrate | + | 0.5230 | 52.30% |
| CYP3A4 substrate | + | 0.6777 | 67.77% |
| CYP2C9 substrate | - | 0.5928 | 59.28% |
| CYP2D6 substrate | - | 0.7954 | 79.54% |
| CYP3A4 inhibition | - | 0.7442 | 74.42% |
| CYP2C9 inhibition | - | 0.7775 | 77.75% |
| CYP2C19 inhibition | - | 0.8337 | 83.37% |
| CYP2D6 inhibition | - | 0.9596 | 95.96% |
| CYP1A2 inhibition | - | 0.5709 | 57.09% |
| CYP2C8 inhibition | + | 0.6091 | 60.91% |
| CYP inhibitory promiscuity | - | 0.9568 | 95.68% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6143 | 61.43% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9461 | 94.61% |
| Skin irritation | - | 0.6623 | 66.23% |
| Skin corrosion | - | 0.9104 | 91.04% |
| Ames mutagenesis | - | 0.7340 | 73.40% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4312 | 43.12% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9127 | 91.27% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8383 | 83.83% |
| Acute Oral Toxicity (c) | II | 0.4644 | 46.44% |
| Estrogen receptor binding | + | 0.8540 | 85.40% |
| Androgen receptor binding | + | 0.7941 | 79.41% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.7881 | 78.81% |
| Aromatase binding | + | 0.6256 | 62.56% |
| PPAR gamma | + | 0.6227 | 62.27% |
| Honey bee toxicity | - | 0.7605 | 76.05% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9746 | 97.46% |
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 | 96.01% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.82% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.70% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.13% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.60% | 97.25% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.99% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.36% | 97.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 82.54% | 95.88% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.86% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.67% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 81.54% | 97.50% |
| CHEMBL4072 | P07858 | Cathepsin B | 81.14% | 93.67% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.69% | 92.62% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.65% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.09% | 91.19% |
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 | 162870707 |
| LOTUS | LTS0038515 |
| wikiData | Q105009583 |