[(1S,4aR,6S,11bS)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,11-hexahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate
| Internal ID | 95dd6fd3-af5f-49bb-b5e8-3f6fef5a96dc |
| Taxonomy | Organoheterocyclic compounds > Naphthofurans |
| IUPAC Name | [(1S,4aR,6S,11bS)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,11-hexahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC(C2(C1(C3=C(C(C2)OC(=O)C)C(=C)C4=C(C3)OC=C4)C)O)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CCC([C@]2([C@]1(C3=C([C@H](C2)OC(=O)C)C(=C)C4=C(C3)OC=C4)C)O)(C)C |
| InChI | InChI=1S/C24H30O6/c1-13-16-8-10-28-18(16)11-17-21(13)19(29-14(2)25)12-24(27)22(4,5)9-7-20(23(17,24)6)30-15(3)26/h8,10,19-20,27H,1,7,9,11-12H2,2-6H3/t19-,20-,23-,24+/m0/s1 |
| InChI Key | VBLHHNLILNJNIZ-NVXDSCFRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H30O6 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.20423867 g/mol |
| Topological Polar Surface Area (TPSA) | 86.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(1S,4aR,6S,11bS)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,11-hexahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/552ec9f0-85d9-11ee-93b3-296b56eb0f56.jpg "2D Structure of [(1S,4aR,6S,11bS)-6-acetyloxy-4a-hydroxy-4,4,11b-trimethyl-7-methylidene-1,2,3,5,6,11-hexahydronaphtho[2,1-f][1]benzofuran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5980 | 59.80% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8293 | 82.93% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8792 | 87.92% |
| OATP1B3 inhibitior | - | 0.5473 | 54.73% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.6603 | 66.03% |
| BSEP inhibitior | + | 0.5575 | 55.75% |
| P-glycoprotein inhibitior | + | 0.6421 | 64.21% |
| P-glycoprotein substrate | - | 0.5959 | 59.59% |
| CYP3A4 substrate | + | 0.6715 | 67.15% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8567 | 85.67% |
| CYP3A4 inhibition | + | 0.6110 | 61.10% |
| CYP2C9 inhibition | + | 0.5000 | 50.00% |
| CYP2C19 inhibition | - | 0.5929 | 59.29% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | + | 0.7190 | 71.90% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8118 | 81.18% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Non-required | 0.5822 | 58.22% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.8653 | 86.53% |
| Skin irritation | - | 0.5469 | 54.69% |
| Skin corrosion | - | 0.9274 | 92.74% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4670 | 46.70% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | - | 0.5176 | 51.76% |
| skin sensitisation | - | 0.7966 | 79.66% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.4516 | 45.16% |
| Acute Oral Toxicity (c) | I | 0.4388 | 43.88% |
| Estrogen receptor binding | + | 0.7497 | 74.97% |
| Androgen receptor binding | + | 0.6790 | 67.90% |
| Thyroid receptor binding | + | 0.5315 | 53.15% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.6528 | 65.28% |
| PPAR gamma | + | 0.7420 | 74.20% |
| Honey bee toxicity | - | 0.8321 | 83.21% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5705 | 57.05% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 97.54% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.40% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.45% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 89.20% | 89.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.18% | 94.45% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 85.93% | 91.49% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 84.70% | 97.25% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.47% | 95.89% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.87% | 90.00% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 82.15% | 96.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.93% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.87% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.49% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163038248 |
| LOTUS | LTS0094024 |
| wikiData | Q105283334 |