[(1S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-13-oxo-3,5,5a,6,7,7a,9,10,11,11b,12,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate
| Internal ID | c4f42db9-8c00-4854-8aa1-9e581589c66d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | [(1S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-13-oxo-3,5,5a,6,7,7a,9,10,11,11b,12,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H40O4/c1-16(28)31-23-22-17(15-30-23)8-9-19-26(5)13-10-18-24(2,3)11-7-12-25(18,4)20(26)14-21(29)27(19,22)6/h8,18-20,22-23H,7,9-15H2,1-6H3/t18-,19-,20+,22+,23-,25-,26-,27+/m0/s1 |
| InChI Key | KFTWUORYIYZBGS-PTOVQJCFSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H40O4 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.70 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(1S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-13-oxo-3,5,5a,6,7,7a,9,10,11,11b,12,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/4c8d9a60-86e1-11ee-a98f-5196d6df15a7.jpg "2D Structure of [(1S,5aS,5bR,7aS,11aS,11bR,13aS,13bS)-5b,8,8,11a,13a-pentamethyl-13-oxo-3,5,5a,6,7,7a,9,10,11,11b,12,13b-dodecahydro-1H-phenanthro[1,2-g][2]benzofuran-1-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | - | 0.5301 | 53.01% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.8422 | 84.22% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8690 | 86.90% |
| OATP1B3 inhibitior | + | 0.9132 | 91.32% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9713 | 97.13% |
| P-glycoprotein inhibitior | + | 0.6640 | 66.40% |
| P-glycoprotein substrate | - | 0.7794 | 77.94% |
| CYP3A4 substrate | + | 0.6964 | 69.64% |
| CYP2C9 substrate | - | 0.8083 | 80.83% |
| CYP2D6 substrate | - | 0.8613 | 86.13% |
| CYP3A4 inhibition | - | 0.8199 | 81.99% |
| CYP2C9 inhibition | - | 0.6734 | 67.34% |
| CYP2C19 inhibition | - | 0.8355 | 83.55% |
| CYP2D6 inhibition | - | 0.9400 | 94.00% |
| CYP1A2 inhibition | - | 0.6909 | 69.09% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | - | 0.8157 | 81.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5433 | 54.33% |
| Eye corrosion | - | 0.9857 | 98.57% |
| Eye irritation | - | 0.9130 | 91.30% |
| Skin irritation | - | 0.5454 | 54.54% |
| Skin corrosion | - | 0.9302 | 93.02% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7554 | 75.54% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5219 | 52.19% |
| skin sensitisation | - | 0.8115 | 81.15% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.5714 | 57.14% |
| Acute Oral Toxicity (c) | III | 0.6557 | 65.57% |
| Estrogen receptor binding | + | 0.6069 | 60.69% |
| Androgen receptor binding | + | 0.6602 | 66.02% |
| Thyroid receptor binding | + | 0.5455 | 54.55% |
| Glucocorticoid receptor binding | + | 0.7707 | 77.07% |
| Aromatase binding | + | 0.6395 | 63.95% |
| PPAR gamma | + | 0.6747 | 67.47% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 | 97.99% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.48% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.70% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.11% | 96.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 89.61% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.03% | 86.33% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.51% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.17% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.49% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.45% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.43% | 82.69% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.89% | 94.75% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.69% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.05% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.93% | 93.04% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 80.33% | 92.62% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.09% | 92.50% |
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 | 21574232 |
| LOTUS | LTS0256454 |
| wikiData | Q105140560 |