Methyl 11b-(acetyloxymethyl)-5-hydroxy-4,7-dimethyl-1,2,3,4a,5,6,6a,7,11,11a-decahydronaphtho[2,1-f][1]benzofuran-4-carboxylate
| Internal ID | 03071525-3d70-45d3-95b2-ebc146461313 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl 11b-(acetyloxymethyl)-5-hydroxy-4,7-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/C23H32O6/c1-13-15-6-9-28-19(15)11-17-16(13)10-18(25)20-22(3,21(26)27-4)7-5-8-23(17,20)12-29-14(2)24/h6,9,13,16-18,20,25H,5,7-8,10-12H2,1-4H3 |
| InChI Key | CNRDGMAZSRXKTL-UHFFFAOYSA-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 | 3.20 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of Methyl 11b-(acetyloxymethyl)-5-hydroxy-4,7-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/2023/11/83aea8b0-857a-11ee-ba52-25af6a63e1b3.jpg "2D Structure of Methyl 11b-(acetyloxymethyl)-5-hydroxy-4,7-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 | + | 0.9860 | 98.60% |
| Caco-2 | + | 0.6713 | 67.13% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8072 | 80.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8318 | 83.18% |
| OATP1B3 inhibitior | + | 0.9186 | 91.86% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5442 | 54.42% |
| P-glycoprotein inhibitior | - | 0.5277 | 52.77% |
| P-glycoprotein substrate | + | 0.5101 | 51.01% |
| CYP3A4 substrate | + | 0.7039 | 70.39% |
| CYP2C9 substrate | - | 0.8086 | 80.86% |
| CYP2D6 substrate | - | 0.7929 | 79.29% |
| CYP3A4 inhibition | - | 0.5213 | 52.13% |
| CYP2C9 inhibition | - | 0.5757 | 57.57% |
| CYP2C19 inhibition | - | 0.7628 | 76.28% |
| CYP2D6 inhibition | - | 0.9209 | 92.09% |
| CYP1A2 inhibition | - | 0.7908 | 79.08% |
| CYP2C8 inhibition | + | 0.5315 | 53.15% |
| CYP inhibitory promiscuity | - | 0.8555 | 85.55% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6918 | 69.18% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9542 | 95.42% |
| Skin irritation | - | 0.7579 | 75.79% |
| Skin corrosion | - | 0.9611 | 96.11% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8250 | 82.50% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5482 | 54.82% |
| skin sensitisation | - | 0.9189 | 91.89% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8659 | 86.59% |
| Acute Oral Toxicity (c) | III | 0.5490 | 54.90% |
| Estrogen receptor binding | + | 0.9033 | 90.33% |
| Androgen receptor binding | + | 0.6765 | 67.65% |
| Thyroid receptor binding | + | 0.5745 | 57.45% |
| Glucocorticoid receptor binding | + | 0.7622 | 76.22% |
| Aromatase binding | + | 0.6204 | 62.04% |
| PPAR gamma | + | 0.6538 | 65.38% |
| Honey bee toxicity | - | 0.7494 | 74.94% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 | 99.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.57% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.26% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.24% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.89% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.01% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.37% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.29% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.18% | 89.00% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.02% | 91.65% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.61% | 91.19% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.45% | 95.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 80.56% | 97.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 80.28% | 94.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.00% | 91.07% |
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 | 162955279 |
| LOTUS | LTS0254551 |
| wikiData | Q104966286 |