[(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-3-ethoxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
| Internal ID | 841c38be-042e-4f9c-be6c-dbd7fd1a3864 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-3-ethoxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C31H50O5/c1-9-27(4)13-11-14-28(5)22(27)12-15-29(6)23(28)17-25(33)30(7)20-18-35-31(8,34-10-2)26(20)21(16-24(29)30)36-19(3)32/h20-24,26H,9-18H2,1-8H3/t20-,21-,22-,23+,24-,26-,27-,28-,29+,30+,31-/m0/s1 |
| InChI Key | YMLKGNBUEWFOCX-RDDQGQBDSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H50O5 |
| Molecular Weight | 502.70 g/mol |
| Exact Mass | 502.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 61.80 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-3-ethoxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/scalaradisin-b.jpg "2D Structure of [(3S,3aS,4S,5aS,5bR,7aS,8S,11aS,11bR,13aS,13bS)-3-ethoxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-13-oxo-1,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | - | 0.5892 | 58.92% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6692 | 66.92% |
| OATP2B1 inhibitior | - | 0.8602 | 86.02% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.9768 | 97.68% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8858 | 88.58% |
| P-glycoprotein inhibitior | + | 0.7193 | 71.93% |
| P-glycoprotein substrate | - | 0.5128 | 51.28% |
| CYP3A4 substrate | + | 0.7208 | 72.08% |
| CYP2C9 substrate | - | 0.6095 | 60.95% |
| CYP2D6 substrate | - | 0.8709 | 87.09% |
| CYP3A4 inhibition | - | 0.8144 | 81.44% |
| CYP2C9 inhibition | - | 0.7538 | 75.38% |
| CYP2C19 inhibition | - | 0.5903 | 59.03% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.9071 | 90.71% |
| CYP2C8 inhibition | + | 0.5864 | 58.64% |
| CYP inhibitory promiscuity | - | 0.7951 | 79.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5906 | 59.06% |
| Eye corrosion | - | 0.9838 | 98.38% |
| Eye irritation | - | 0.8864 | 88.64% |
| Skin irritation | - | 0.7122 | 71.22% |
| Skin corrosion | - | 0.9272 | 92.72% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6855 | 68.55% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9370 | 93.70% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.5902 | 59.02% |
| Acute Oral Toxicity (c) | III | 0.6558 | 65.58% |
| Estrogen receptor binding | + | 0.7695 | 76.95% |
| Androgen receptor binding | + | 0.6537 | 65.37% |
| Thyroid receptor binding | + | 0.5719 | 57.19% |
| Glucocorticoid receptor binding | + | 0.7609 | 76.09% |
| Aromatase binding | + | 0.7016 | 70.16% |
| PPAR gamma | + | 0.7051 | 70.51% |
| Honey bee toxicity | - | 0.7454 | 74.54% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9899 | 98.99% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.02% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.12% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.64% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.64% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.01% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.58% | 92.62% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.13% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.59% | 97.79% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.28% | 91.19% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 84.64% | 92.50% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.32% | 90.08% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.85% | 92.94% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.98% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.84% | 90.17% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.80% | 95.92% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.36% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.19% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.03% | 98.10% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.11% | 99.23% |
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 | 11283473 |
| LOTUS | LTS0133216 |
| wikiData | Q105350604 |