1-Methoxy-3b,6,9a-trimethyl-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid
| Internal ID | deb1908b-7fb8-4697-a372-c75b27b542ca |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | 1-methoxy-3b,6,9a-trimethyl-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid |
| SMILES (Canonical) | CC12CCCC(C1CCC3(C2CCC4=C3C(=O)OC4OC)C)(C)C(=O)O |
| SMILES (Isomeric) | CC12CCCC(C1CCC3(C2CCC4=C3C(=O)OC4OC)C)(C)C(=O)O |
| InChI | InChI=1S/C21H30O5/c1-19-9-5-10-21(3,18(23)24)14(19)8-11-20(2)13(19)7-6-12-15(20)16(22)26-17(12)25-4/h13-14,17H,5-11H2,1-4H3,(H,23,24) |
| InChI Key | TVJZRHHUGFVBCQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O5 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 3.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 1-Methoxy-3b,6,9a-trimethyl-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/cb805f50-84c8-11ee-89d9-6deeec165ce1.jpg "2D Structure of 1-Methoxy-3b,6,9a-trimethyl-3-oxo-1,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-6-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9914 | 99.14% |
| Caco-2 | + | 0.8377 | 83.77% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7337 | 73.37% |
| OATP2B1 inhibitior | - | 0.8658 | 86.58% |
| OATP1B1 inhibitior | + | 0.8429 | 84.29% |
| OATP1B3 inhibitior | + | 0.8295 | 82.95% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5624 | 56.24% |
| BSEP inhibitior | + | 0.8705 | 87.05% |
| P-glycoprotein inhibitior | - | 0.4671 | 46.71% |
| P-glycoprotein substrate | - | 0.8440 | 84.40% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.8047 | 80.47% |
| CYP2D6 substrate | - | 0.9049 | 90.49% |
| CYP3A4 inhibition | - | 0.7956 | 79.56% |
| CYP2C9 inhibition | - | 0.6137 | 61.37% |
| CYP2C19 inhibition | - | 0.7761 | 77.61% |
| CYP2D6 inhibition | - | 0.9289 | 92.89% |
| CYP1A2 inhibition | + | 0.6185 | 61.85% |
| CYP2C8 inhibition | - | 0.6583 | 65.83% |
| CYP inhibitory promiscuity | - | 0.8954 | 89.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5677 | 56.77% |
| Eye corrosion | - | 0.9760 | 97.60% |
| Eye irritation | - | 0.8506 | 85.06% |
| Skin irritation | - | 0.6178 | 61.78% |
| Skin corrosion | - | 0.9332 | 93.32% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5154 | 51.54% |
| Micronuclear | - | 0.7500 | 75.00% |
| Hepatotoxicity | - | 0.6947 | 69.47% |
| skin sensitisation | - | 0.7824 | 78.24% |
| Respiratory toxicity | + | 0.6333 | 63.33% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5488 | 54.88% |
| Acute Oral Toxicity (c) | III | 0.4254 | 42.54% |
| Estrogen receptor binding | + | 0.7868 | 78.68% |
| Androgen receptor binding | + | 0.6048 | 60.48% |
| Thyroid receptor binding | + | 0.6869 | 68.69% |
| Glucocorticoid receptor binding | + | 0.8272 | 82.72% |
| Aromatase binding | + | 0.6539 | 65.39% |
| PPAR gamma | + | 0.7231 | 72.31% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 | 93.76% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.21% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.99% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.66% | 99.23% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.26% | 96.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.68% | 91.07% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.31% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.49% | 91.19% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 83.14% | 96.38% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.87% | 93.03% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.63% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.06% | 92.62% |
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 | 73103648 |
| LOTUS | LTS0034410 |
| wikiData | Q105265355 |