methyl (1S,4aR,6S,6aS,7S,11aS,11bS)-1,6-diacetyloxy-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 | f5ab6195-7bc1-4b19-954d-15877c9dc33c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,6S,6aS,7S,11aS,11bS)-1,6-diacetyloxy-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/C25H34O8/c1-13(26)32-18-12-25(29)23(3,4)9-7-19(33-14(2)27)24(25,5)16-11-17-15(8-10-31-17)20(21(16)18)22(28)30-6/h8,10,16,18-21,29H,7,9,11-12H2,1-6H3/t16-,18-,19-,20+,21+,24-,25+/m0/s1 |
| InChI Key | VWWBNOKRESJKKB-XZTPUHSPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O8 |
| Molecular Weight | 462.50 g/mol |
| Exact Mass | 462.22536804 g/mol |
| Topological Polar Surface Area (TPSA) | 112.00 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.15 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,6S,6aS,7S,11aS,11bS)-1,6-diacetyloxy-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/b93e26e0-80f2-11ee-ab4f-3b79caf86b13.jpg "2D Structure of methyl (1S,4aR,6S,6aS,7S,11aS,11bS)-1,6-diacetyloxy-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 | - | 0.5833 | 58.33% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7984 | 79.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8936 | 89.36% |
| OATP1B3 inhibitior | + | 0.8083 | 80.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.7596 | 75.96% |
| P-glycoprotein inhibitior | + | 0.7975 | 79.75% |
| P-glycoprotein substrate | - | 0.5268 | 52.68% |
| CYP3A4 substrate | + | 0.7169 | 71.69% |
| 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 | + | 0.5892 | 58.92% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9086 | 90.86% |
| Skin irritation | - | 0.6611 | 66.11% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6540 | 65.40% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7325 | 73.25% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5177 | 51.77% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.4762 | 47.62% |
| Acute Oral Toxicity (c) | II | 0.3641 | 36.41% |
| Estrogen receptor binding | + | 0.8514 | 85.14% |
| Androgen receptor binding | + | 0.7303 | 73.03% |
| Thyroid receptor binding | + | 0.5619 | 56.19% |
| Glucocorticoid receptor binding | + | 0.7709 | 77.09% |
| Aromatase binding | + | 0.6866 | 68.66% |
| PPAR gamma | + | 0.6400 | 64.00% |
| Honey bee toxicity | - | 0.7482 | 74.82% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| 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 | 97.89% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.95% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.73% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.35% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.92% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.89% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.13% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.11% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.06% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.84% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.82% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.30% | 98.95% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.95% | 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 | 154496069 |
| LOTUS | LTS0242167 |
| wikiData | Q105298302 |