Methyl 4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
| Internal ID | 0b2f84f1-b53d-4f44-ad99-a3d3ddc2fd6f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H30O4/c1-13-14-5-6-18-20(2,16(14)11-17-15(13)7-10-25-17)8-4-9-21(18,12-22)19(23)24-3/h7,10,13-14,16,18,22H,4-6,8-9,11-12H2,1-3H3 |
| InChI Key | BJNVOKJLYMPWOF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H30O4 |
| Molecular Weight | 346.50 g/mol |
| Exact Mass | 346.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 59.70 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 Methyl 4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/00e7dec0-86d2-11ee-9ecb-9597b063cbac.jpg "2D Structure of Methyl 4-(hydroxymethyl)-7,11b-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9838 | 98.38% |
| Caco-2 | + | 0.7807 | 78.07% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7173 | 71.73% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8838 | 88.38% |
| OATP1B3 inhibitior | + | 0.8973 | 89.73% |
| MATE1 inhibitior | - | 0.8812 | 88.12% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.4890 | 48.90% |
| P-glycoprotein inhibitior | - | 0.6541 | 65.41% |
| P-glycoprotein substrate | - | 0.6562 | 65.62% |
| CYP3A4 substrate | + | 0.6805 | 68.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7778 | 77.78% |
| CYP3A4 inhibition | - | 0.6806 | 68.06% |
| CYP2C9 inhibition | + | 0.5891 | 58.91% |
| CYP2C19 inhibition | - | 0.5811 | 58.11% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | - | 0.6822 | 68.22% |
| CYP2C8 inhibition | + | 0.6105 | 61.05% |
| CYP inhibitory promiscuity | - | 0.6650 | 66.50% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.6472 | 64.72% |
| Eye corrosion | - | 0.9882 | 98.82% |
| Eye irritation | - | 0.9663 | 96.63% |
| Skin irritation | - | 0.8514 | 85.14% |
| Skin corrosion | - | 0.9713 | 97.13% |
| Ames mutagenesis | - | 0.8140 | 81.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8045 | 80.45% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6674 | 66.74% |
| skin sensitisation | - | 0.8924 | 89.24% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.6503 | 65.03% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8965 | 89.65% |
| Acute Oral Toxicity (c) | III | 0.4767 | 47.67% |
| Estrogen receptor binding | + | 0.9265 | 92.65% |
| Androgen receptor binding | + | 0.7335 | 73.35% |
| Thyroid receptor binding | + | 0.6404 | 64.04% |
| Glucocorticoid receptor binding | + | 0.8213 | 82.13% |
| Aromatase binding | + | 0.7084 | 70.84% |
| PPAR gamma | + | 0.5527 | 55.27% |
| Honey bee toxicity | - | 0.8247 | 82.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 | 98.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.63% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.58% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.61% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 88.37% | 95.83% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.07% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.27% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.77% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.38% | 95.56% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.23% | 95.50% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.55% | 97.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.41% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.54% | 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 | 73026128 |
| LOTUS | LTS0051780 |
| wikiData | Q104937209 |