methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate
| Internal ID | da4b4cab-51c8-4bb5-8412-74ac0c3c59e0 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Diterpenoids |
| IUPAC Name | methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2(C1(C3CC4=C(C=CO4)C(C3CC2)(C)C(=O)OC)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@]2([C@]1([C@H]3CC4=C(C=CO4)[C@@]([C@@H]3CC2)(C)C(=O)OC)C)O)(C)C |
| InChI | InChI=1S/C24H34O6/c1-14(25)30-19-8-10-21(2,3)24(27)11-7-15-17(23(19,24)5)13-18-16(9-12-29-18)22(15,4)20(26)28-6/h9,12,15,17,19,27H,7-8,10-11,13H2,1-6H3/t15-,17+,19+,22+,23+,24-/m1/s1 |
| InChI Key | HSPZTYQXYAPLOD-FICKGQQISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H34O6 |
| Molecular Weight | 418.50 g/mol |
| Exact Mass | 418.23553880 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.78 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/f3b9db60-8635-11ee-8fff-bd09e4ce5cea.jpg "2D Structure of methyl (1S,4aR,6aR,7S,11aS,11bS)-1-acetyloxy-4a-hydroxy-4,4,7,11b-tetramethyl-1,2,3,5,6,6a,11,11a-octahydronaphtho[2,1-f][1]benzofuran-7-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.6243 | 62.43% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7984 | 79.84% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9098 | 90.98% |
| OATP1B3 inhibitior | + | 0.8083 | 80.83% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7821 | 78.21% |
| BSEP inhibitior | + | 0.6280 | 62.80% |
| P-glycoprotein inhibitior | + | 0.6834 | 68.34% |
| P-glycoprotein substrate | - | 0.6890 | 68.90% |
| CYP3A4 substrate | + | 0.6844 | 68.44% |
| 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 | + | 0.5226 | 52.26% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.6249 | 62.49% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9037 | 90.37% |
| Skin irritation | - | 0.6611 | 66.11% |
| Skin corrosion | - | 0.9204 | 92.04% |
| Ames mutagenesis | - | 0.6570 | 65.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7492 | 74.92% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5199 | 51.99% |
| skin sensitisation | - | 0.8949 | 89.49% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7207 | 72.07% |
| Acute Oral Toxicity (c) | II | 0.3641 | 36.41% |
| Estrogen receptor binding | + | 0.8754 | 87.54% |
| Androgen receptor binding | + | 0.6747 | 67.47% |
| Thyroid receptor binding | + | 0.6877 | 68.77% |
| Glucocorticoid receptor binding | + | 0.7360 | 73.60% |
| Aromatase binding | + | 0.8376 | 83.76% |
| PPAR gamma | + | 0.6250 | 62.50% |
| Honey bee toxicity | - | 0.8099 | 80.99% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| 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 | 98.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.05% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.45% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 90.53% | 90.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.69% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.36% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.28% | 100.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 84.96% | 92.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.51% | 91.19% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.84% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.85% | 89.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.50% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.04% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 101366088 |
| LOTUS | LTS0212250 |
| wikiData | Q105033203 |