(6,6,9a-Trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-3b-yl)methyl acetate
| Internal ID | 4fbe3660-df27-420c-aa2c-e99650820ad2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene lactones > Diterpene lactones |
| IUPAC Name | (6,6,9a-trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-3b-yl)methyl acetate |
| SMILES (Canonical) | CC(=O)OCC12CCC3C(CCCC3(C1CCC4C2COC4=O)C)(C)C |
| SMILES (Isomeric) | CC(=O)OCC12CCC3C(CCCC3(C1CCC4C2COC4=O)C)(C)C |
| InChI | InChI=1S/C22H34O4/c1-14(23)26-13-22-11-8-17-20(2,3)9-5-10-21(17,4)18(22)7-6-15-16(22)12-25-19(15)24/h15-18H,5-13H2,1-4H3 |
| InChI Key | JCFWGACKWZGXBV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H34O4 |
| Molecular Weight | 362.50 g/mol |
| Exact Mass | 362.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (6,6,9a-Trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-3b-yl)methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/39e4f400-841a-11ee-979a-d52c422999a1.jpg "2D Structure of (6,6,9a-Trimethyl-1-oxo-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydronaphtho[2,1-e][2]benzofuran-3b-yl)methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9855 | 98.55% |
| Caco-2 | + | 0.6586 | 65.86% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6747 | 67.47% |
| OATP2B1 inhibitior | - | 0.8680 | 86.80% |
| OATP1B1 inhibitior | + | 0.8551 | 85.51% |
| OATP1B3 inhibitior | + | 0.9456 | 94.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6984 | 69.84% |
| P-glycoprotein inhibitior | - | 0.4709 | 47.09% |
| P-glycoprotein substrate | - | 0.8232 | 82.32% |
| CYP3A4 substrate | + | 0.6405 | 64.05% |
| CYP2C9 substrate | - | 0.7939 | 79.39% |
| CYP2D6 substrate | - | 0.8562 | 85.62% |
| CYP3A4 inhibition | - | 0.9061 | 90.61% |
| CYP2C9 inhibition | - | 0.5413 | 54.13% |
| CYP2C19 inhibition | - | 0.5270 | 52.70% |
| CYP2D6 inhibition | - | 0.8927 | 89.27% |
| CYP1A2 inhibition | - | 0.8989 | 89.89% |
| CYP2C8 inhibition | + | 0.4538 | 45.38% |
| CYP inhibitory promiscuity | - | 0.8699 | 86.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6410 | 64.10% |
| Eye corrosion | - | 0.9556 | 95.56% |
| Eye irritation | - | 0.7988 | 79.88% |
| Skin irritation | - | 0.8329 | 83.29% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4842 | 48.42% |
| Micronuclear | - | 0.8300 | 83.00% |
| Hepatotoxicity | - | 0.6672 | 66.72% |
| skin sensitisation | - | 0.8511 | 85.11% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5889 | 58.89% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.4645 | 46.45% |
| Acute Oral Toxicity (c) | III | 0.7039 | 70.39% |
| Estrogen receptor binding | + | 0.9188 | 91.88% |
| Androgen receptor binding | + | 0.6263 | 62.63% |
| Thyroid receptor binding | + | 0.6137 | 61.37% |
| Glucocorticoid receptor binding | + | 0.7851 | 78.51% |
| Aromatase binding | + | 0.6666 | 66.66% |
| PPAR gamma | + | 0.6239 | 62.39% |
| Honey bee toxicity | - | 0.8136 | 81.36% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.6150 | 61.50% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 99.44% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.67% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.35% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.56% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.47% | 98.95% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.38% | 96.38% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.02% | 96.77% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.34% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.03% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.79% | 95.89% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.13% | 92.62% |
| CHEMBL5028 | O14672 | ADAM10 | 82.05% | 97.50% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.49% | 94.75% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.28% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.23% | 86.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.92% | 91.19% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.81% | 95.71% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.80% | 90.08% |
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 | 85447781 |
| LOTUS | LTS0025614 |
| wikiData | Q105124780 |