[(3aS,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
| Internal ID | cc9b2ed9-3776-48de-8126-a15c889ec97e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3aS,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CC2C(CCCC2(C3C1(C4COC(=O)C4=CC3OC(=O)C)C)C)(C)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1C[C@@H]2[C@](CCCC2(C)C)([C@@H]3[C@@]1([C@@H]4COC(=O)C4=C[C@@H]3OC(=O)C)C)C |
| InChI | InChI=1S/C24H34O6/c1-13(25)29-17-10-15-16(12-28-21(15)27)24(6)19(30-14(2)26)11-18-22(3,4)8-7-9-23(18,5)20(17)24/h10,16-20H,7-9,11-12H2,1-6H3/t16-,17+,18+,19+,20-,23+,24-/m1/s1 |
| InChI Key | LWZWBYRGDGPPBO-IXGPGGTISA-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) | 78.90 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3aS,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/91acd9a0-87ea-11ee-a474-f9821e4f9dfc.jpg "2D Structure of [(3aS,3bS,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.6315 | 63.15% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8606 | 86.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8572 | 85.72% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7255 | 72.55% |
| P-glycoprotein inhibitior | + | 0.7647 | 76.47% |
| P-glycoprotein substrate | - | 0.7003 | 70.03% |
| CYP3A4 substrate | + | 0.6692 | 66.92% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | - | 0.7564 | 75.64% |
| CYP2C9 inhibition | - | 0.7516 | 75.16% |
| CYP2C19 inhibition | - | 0.8162 | 81.62% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.7646 | 76.46% |
| CYP2C8 inhibition | + | 0.4459 | 44.59% |
| CYP inhibitory promiscuity | - | 0.7871 | 78.71% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5756 | 57.56% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9106 | 91.06% |
| Skin irritation | - | 0.5700 | 57.00% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7304 | 73.04% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.6738 | 67.38% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5649 | 56.49% |
| Acute Oral Toxicity (c) | III | 0.7585 | 75.85% |
| Estrogen receptor binding | + | 0.8015 | 80.15% |
| Androgen receptor binding | + | 0.6274 | 62.74% |
| Thyroid receptor binding | + | 0.6176 | 61.76% |
| Glucocorticoid receptor binding | + | 0.7621 | 76.21% |
| Aromatase binding | + | 0.6220 | 62.20% |
| PPAR gamma | + | 0.7782 | 77.82% |
| Honey bee toxicity | - | 0.7393 | 73.93% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.51% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.21% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.27% | 97.25% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.80% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.80% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.54% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.54% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.42% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.45% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.07% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.32% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 84.40% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.10% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.98% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.10% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.63% | 95.50% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.12% | 97.14% |
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 | 10502136 |
| LOTUS | LTS0146498 |
| wikiData | Q105158697 |