[(3bR,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate
| Internal ID | 68cf43f1-7be8-49b2-83f1-84e263bb767e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [(3bR,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| 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/h17-20H,7-12H2,1-6H3/t17-,18-,19-,20+,23-,24+/m0/s1 |
| InChI Key | ORQYKJCALNJXJR-VPOPLMJOSA-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 | 4.20 |
| Atomic LogP (AlogP) | 3.97 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3bR,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/e5736f80-85a8-11ee-9806-255f6429e734.jpg "2D Structure of [(3bR,4S,5aS,9aS,9bR,10S)-10-acetyloxy-3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | + | 0.7073 | 70.73% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8606 | 86.06% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8560 | 85.60% |
| OATP1B3 inhibitior | + | 0.9272 | 92.72% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7218 | 72.18% |
| P-glycoprotein inhibitior | + | 0.7897 | 78.97% |
| P-glycoprotein substrate | - | 0.8073 | 80.73% |
| CYP3A4 substrate | + | 0.6780 | 67.80% |
| 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 | - | 0.7051 | 70.51% |
| 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 | - | 0.8330 | 83.30% |
| Skin irritation | - | 0.5700 | 57.00% |
| Skin corrosion | - | 0.9398 | 93.98% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3787 | 37.87% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.5322 | 53.22% |
| skin sensitisation | - | 0.7908 | 79.08% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.7331 | 73.31% |
| Acute Oral Toxicity (c) | III | 0.7585 | 75.85% |
| Estrogen receptor binding | + | 0.7853 | 78.53% |
| Androgen receptor binding | + | 0.5918 | 59.18% |
| Thyroid receptor binding | + | 0.5721 | 57.21% |
| Glucocorticoid receptor binding | + | 0.7532 | 75.32% |
| Aromatase binding | + | 0.6044 | 60.44% |
| PPAR gamma | + | 0.7788 | 77.88% |
| Honey bee toxicity | - | 0.6684 | 66.84% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 | 97.83% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.51% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.94% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.12% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.41% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.19% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.15% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.66% | 86.33% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.78% | 93.04% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.32% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.14% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.78% | 91.19% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.56% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 84.04% | 97.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.94% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.25% | 100.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.60% | 97.14% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.24% | 97.05% |
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 | 10764485 |
| LOTUS | LTS0259857 |
| wikiData | Q105198386 |