[4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate
| Internal ID | ad04c42e-eede-4300-96b9-5fbcca0978ec |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | [4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O5/c1-16(28)31-24-18-7-8-22-26(4,12-9-21-25(2,3)10-6-11-27(21,22)5)19(18)14-20(32-24)17-13-23(29)30-15-17/h13,18-22,24H,6-12,14-15H2,1-5H3 |
| InChI Key | XTASEAOBWAFIBU-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H40O5 |
| Molecular Weight | 444.60 g/mol |
| Exact Mass | 444.28757437 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.42 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/fcc28200-8191-11ee-af52-77150a1df79a.jpg "2D Structure of [4b,7,7,10a-tetramethyl-3-(5-oxo-2H-furan-3-yl)-1,3,4,4a,5,6,6a,8,9,10,10b,11,12,12a-tetradecahydronaphtho[2,1-f]isochromen-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9913 | 99.13% |
| Caco-2 | - | 0.6023 | 60.23% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8682 | 86.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8812 | 88.12% |
| OATP1B3 inhibitior | + | 0.7989 | 79.89% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9898 | 98.98% |
| P-glycoprotein inhibitior | + | 0.7347 | 73.47% |
| P-glycoprotein substrate | - | 0.6493 | 64.93% |
| CYP3A4 substrate | + | 0.7034 | 70.34% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9004 | 90.04% |
| CYP3A4 inhibition | - | 0.7595 | 75.95% |
| CYP2C9 inhibition | - | 0.7184 | 71.84% |
| CYP2C19 inhibition | - | 0.8307 | 83.07% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.8563 | 85.63% |
| CYP2C8 inhibition | - | 0.5670 | 56.70% |
| CYP inhibitory promiscuity | - | 0.7823 | 78.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5788 | 57.88% |
| Eye corrosion | - | 0.9835 | 98.35% |
| Eye irritation | - | 0.9031 | 90.31% |
| Skin irritation | - | 0.6964 | 69.64% |
| Skin corrosion | - | 0.9305 | 93.05% |
| Ames mutagenesis | - | 0.6537 | 65.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7846 | 78.46% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8325 | 83.25% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.5817 | 58.17% |
| Acute Oral Toxicity (c) | III | 0.3633 | 36.33% |
| Estrogen receptor binding | + | 0.8624 | 86.24% |
| Androgen receptor binding | + | 0.7448 | 74.48% |
| Thyroid receptor binding | + | 0.5590 | 55.90% |
| Glucocorticoid receptor binding | + | 0.8513 | 85.13% |
| Aromatase binding | + | 0.7157 | 71.57% |
| PPAR gamma | + | 0.6995 | 69.95% |
| Honey bee toxicity | - | 0.6948 | 69.48% |
| Biodegradation | - | 0.7000 | 70.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.25% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.63% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.95% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.93% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.69% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.88% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.72% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.40% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.53% | 96.77% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.91% | 81.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.04% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.56% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.11% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.54% | 93.04% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.89% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.21% | 97.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.14% | 92.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74052479 |
| LOTUS | LTS0248953 |
| wikiData | Q105341417 |