(8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate
| Internal ID | ca283185-b2ea-45ce-8a0e-6570e3eb19cf |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate |
| SMILES (Canonical) | CCC1(CCCC2(C1CCC3(C2CC(C4(C3=CC(=O)C5=C4C(=O)OC5(C)O)C)OC(=O)C)C)C)C |
| SMILES (Isomeric) | CCC1(CCCC2(C1CCC3(C2CC(C4(C3=CC(=O)C5=C4C(=O)OC5(C)O)C)OC(=O)C)C)C)C |
| InChI | InChI=1S/C29H40O6/c1-8-25(3)11-9-12-26(4)18(25)10-13-27(5)19(26)15-21(34-16(2)30)28(6)20(27)14-17(31)22-23(28)24(32)35-29(22,7)33/h14,18-19,21,33H,8-13,15H2,1-7H3 |
| InChI Key | LEXVBVVQWQXNHX-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H40O6 |
| Molecular Weight | 484.60 g/mol |
| Exact Mass | 484.28248899 g/mol |
| Topological Polar Surface Area (TPSA) | 89.90 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/ddcecf70-85a5-11ee-b34e-4340cff6b243.jpg "2D Structure of (8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1,4-dioxo-7,7a,9,10,11,11b,12,13-octahydro-6H-phenanthro[2,1-e][2]benzofuran-13-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5373 | 53.73% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6212 | 62.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8191 | 81.91% |
| OATP1B3 inhibitior | + | 0.9077 | 90.77% |
| MATE1 inhibitior | - | 0.5800 | 58.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9186 | 91.86% |
| P-glycoprotein inhibitior | + | 0.7301 | 73.01% |
| P-glycoprotein substrate | - | 0.6516 | 65.16% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8880 | 88.80% |
| CYP3A4 inhibition | + | 0.5805 | 58.05% |
| CYP2C9 inhibition | - | 0.8114 | 81.14% |
| CYP2C19 inhibition | - | 0.8414 | 84.14% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.6531 | 65.31% |
| CYP2C8 inhibition | + | 0.6450 | 64.50% |
| CYP inhibitory promiscuity | - | 0.7854 | 78.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5472 | 54.72% |
| Eye corrosion | - | 0.9907 | 99.07% |
| Eye irritation | - | 0.8966 | 89.66% |
| Skin irritation | + | 0.6471 | 64.71% |
| Skin corrosion | - | 0.9157 | 91.57% |
| Ames mutagenesis | - | 0.6970 | 69.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7090 | 70.90% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | - | 0.8461 | 84.61% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.6801 | 68.01% |
| Acute Oral Toxicity (c) | III | 0.6197 | 61.97% |
| Estrogen receptor binding | + | 0.7662 | 76.62% |
| Androgen receptor binding | + | 0.6804 | 68.04% |
| Thyroid receptor binding | + | 0.6244 | 62.44% |
| Glucocorticoid receptor binding | + | 0.8201 | 82.01% |
| Aromatase binding | + | 0.8279 | 82.79% |
| PPAR gamma | + | 0.6641 | 66.41% |
| Honey bee toxicity | - | 0.8403 | 84.03% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.74% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.74% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.47% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.01% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.56% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.40% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.12% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.50% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.39% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.09% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.47% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.13% | 97.14% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.63% | 97.28% |
| CHEMBL5028 | O14672 | ADAM10 | 82.47% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.67% | 99.23% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.52% | 94.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.09% | 92.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73306509 |
| LOTUS | LTS0166974 |
| wikiData | Q105150869 |