(8-Ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxypentanoate
| Internal ID | 6eabce32-1ffc-4935-bc60-ae6de2ed147f |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Sesterterpenoids > Scalarane sesterterpenoids |
| IUPAC Name | (8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxypentanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-8-19(33)17-25(34)37-24-18-23-29(4)15-10-14-28(3,9-2)21(29)13-16-30(23,5)22-12-11-20-26(31(22,24)6)27(35)38-32(20,7)36/h11-12,19,21-24,33,36H,8-10,13-18H2,1-7H3 |
| InChI Key | VFNCNKUOQSBSAZ-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) | 93.10 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 5.86 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (8-Ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxypentanoate](https://plantaedb.com/storage/docs/compounds/2023/11/05e3e620-8662-11ee-8448-31e2e8b74904.jpg "2D Structure of (8-Ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl) 3-hydroxypentanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.6140 | 61.40% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6711 | 67.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8396 | 83.96% |
| OATP1B3 inhibitior | + | 0.9590 | 95.90% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9284 | 92.84% |
| P-glycoprotein inhibitior | + | 0.7702 | 77.02% |
| P-glycoprotein substrate | + | 0.5388 | 53.88% |
| CYP3A4 substrate | + | 0.7256 | 72.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8955 | 89.55% |
| CYP3A4 inhibition | + | 0.7570 | 75.70% |
| CYP2C9 inhibition | - | 0.8374 | 83.74% |
| CYP2C19 inhibition | - | 0.8999 | 89.99% |
| CYP2D6 inhibition | - | 0.9397 | 93.97% |
| CYP1A2 inhibition | - | 0.7865 | 78.65% |
| CYP2C8 inhibition | + | 0.6280 | 62.80% |
| CYP inhibitory promiscuity | - | 0.8096 | 80.96% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.4767 | 47.67% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | - | 0.9275 | 92.75% |
| Skin irritation | + | 0.7061 | 70.61% |
| Skin corrosion | - | 0.9193 | 91.93% |
| Ames mutagenesis | - | 0.6870 | 68.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7053 | 70.53% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.8547 | 85.47% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7812 | 78.12% |
| Acute Oral Toxicity (c) | III | 0.3984 | 39.84% |
| Estrogen receptor binding | + | 0.7394 | 73.94% |
| Androgen receptor binding | + | 0.6672 | 66.72% |
| Thyroid receptor binding | + | 0.5825 | 58.25% |
| Glucocorticoid receptor binding | + | 0.8569 | 85.69% |
| Aromatase binding | + | 0.8381 | 83.81% |
| PPAR gamma | + | 0.6302 | 63.02% |
| Honey bee toxicity | - | 0.7936 | 79.36% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9956 | 99.56% |
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 | 99.07% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.42% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.51% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.48% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.07% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 94.78% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.30% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.63% | 95.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 92.25% | 92.62% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.71% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.55% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.16% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.59% | 89.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 86.44% | 90.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.46% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.01% | 95.89% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.24% | 92.88% |
| CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 82.97% | 97.28% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.80% | 95.50% |
| CHEMBL5555 | O00767 | Acyl-CoA desaturase | 80.58% | 97.50% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.58% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.38% | 99.17% |
| CHEMBL5028 | O14672 | ADAM10 | 80.19% | 97.50% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.16% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.07% | 100.00% |
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 | 56677655 |
| LOTUS | LTS0168748 |
| wikiData | Q105285462 |