(13-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl) propanoate
| Internal ID | 263fd327-bee3-47ea-a8a1-40b859f17b99 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (13-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl) propanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-9-26(34)38-24-14-16-30(6)21(29(24,5)10-2)13-15-31(7)22-12-11-20-18(3)36-28(35)27(20)32(22,8)25(17-23(30)31)37-19(4)33/h18,21-25H,9-17H2,1-8H3 |
| InChI Key | FOJBYUBLLYNGHS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 78.90 Ų |
| XlogP | 6.80 |
| Atomic LogP (AlogP) | 6.55 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (13-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl) propanoate](https://plantaedb.com/storage/docs/compounds/2023/11/2dd3e5d0-8740-11ee-8c40-0f5444886834.jpg "2D Structure of (13-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-9-yl) propanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | - | 0.6285 | 62.85% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6887 | 68.87% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8461 | 84.61% |
| OATP1B3 inhibitior | + | 0.9514 | 95.14% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9797 | 97.97% |
| P-glycoprotein inhibitior | + | 0.8058 | 80.58% |
| P-glycoprotein substrate | - | 0.5581 | 55.81% |
| CYP3A4 substrate | + | 0.7276 | 72.76% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9122 | 91.22% |
| CYP3A4 inhibition | + | 0.6091 | 60.91% |
| CYP2C9 inhibition | - | 0.8258 | 82.58% |
| CYP2C19 inhibition | - | 0.6887 | 68.87% |
| CYP2D6 inhibition | - | 0.9232 | 92.32% |
| CYP1A2 inhibition | - | 0.7515 | 75.15% |
| CYP2C8 inhibition | + | 0.5553 | 55.53% |
| CYP inhibitory promiscuity | - | 0.5784 | 57.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5959 | 59.59% |
| Eye corrosion | - | 0.9908 | 99.08% |
| Eye irritation | - | 0.8798 | 87.98% |
| Skin irritation | + | 0.5536 | 55.36% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7243 | 72.43% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8083 | 80.83% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.6348 | 63.48% |
| Acute Oral Toxicity (c) | III | 0.8013 | 80.13% |
| Estrogen receptor binding | + | 0.7654 | 76.54% |
| Androgen receptor binding | + | 0.6264 | 62.64% |
| Thyroid receptor binding | + | 0.5596 | 55.96% |
| Glucocorticoid receptor binding | + | 0.7833 | 78.33% |
| Aromatase binding | + | 0.7489 | 74.89% |
| PPAR gamma | + | 0.7309 | 73.09% |
| Honey bee toxicity | - | 0.7635 | 76.35% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| 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 | 94.52% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.33% | 96.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.08% | 89.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.00% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.10% | 97.09% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.73% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.79% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.43% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.99% | 94.45% |
| CHEMBL5028 | O14672 | ADAM10 | 83.42% | 97.50% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.57% | 91.19% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.62% | 89.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.47% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 81.46% | 85.14% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.33% | 98.03% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.98% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73078921 |
| LOTUS | LTS0116157 |
| wikiData | Q104998807 |