ethyl 5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate
| Internal ID | d4a28386-a61a-4458-a366-dfd881d6c1af |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids |
| IUPAC Name | ethyl 5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H36O8/c1-9-34-22(33)27(8)21(32)25(6)13(2)12-14-24(5)11-10-15(28)23(3,4)17(24)16(29)19(30)26(14,7)18(25)20(31)35-27/h14,17-19,30H,2,9-12H2,1,3-8H3 |
| InChI Key | OTOPJMIRVXJOPK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H36O8 |
| Molecular Weight | 488.60 g/mol |
| Exact Mass | 488.24101810 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of ethyl 5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/b2aac790-819b-11ee-8d89-09bde011eada.jpg "2D Structure of ethyl 5-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,6,8-tetraoxo-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9622 | 96.22% |
| Caco-2 | - | 0.7105 | 71.05% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7778 | 77.78% |
| OATP2B1 inhibitior | - | 0.8588 | 85.88% |
| OATP1B1 inhibitior | + | 0.8601 | 86.01% |
| OATP1B3 inhibitior | + | 0.8954 | 89.54% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.4571 | 45.71% |
| P-glycoprotein inhibitior | + | 0.6822 | 68.22% |
| P-glycoprotein substrate | - | 0.6641 | 66.41% |
| CYP3A4 substrate | + | 0.6635 | 66.35% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.5636 | 56.36% |
| CYP2C9 inhibition | - | 0.7643 | 76.43% |
| CYP2C19 inhibition | - | 0.6952 | 69.52% |
| CYP2D6 inhibition | - | 0.9339 | 93.39% |
| CYP1A2 inhibition | - | 0.6719 | 67.19% |
| CYP2C8 inhibition | + | 0.4494 | 44.94% |
| CYP inhibitory promiscuity | - | 0.8234 | 82.34% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6861 | 68.61% |
| Eye corrosion | - | 0.9898 | 98.98% |
| Eye irritation | - | 0.8841 | 88.41% |
| Skin irritation | + | 0.5069 | 50.69% |
| Skin corrosion | - | 0.9495 | 94.95% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4652 | 46.52% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | - | 0.5318 | 53.18% |
| skin sensitisation | - | 0.8364 | 83.64% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.4882 | 48.82% |
| Acute Oral Toxicity (c) | III | 0.7836 | 78.36% |
| Estrogen receptor binding | + | 0.6730 | 67.30% |
| Androgen receptor binding | + | 0.7216 | 72.16% |
| Thyroid receptor binding | + | 0.6086 | 60.86% |
| Glucocorticoid receptor binding | + | 0.7820 | 78.20% |
| Aromatase binding | + | 0.6891 | 68.91% |
| PPAR gamma | + | 0.6129 | 61.29% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9958 | 99.58% |
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 | 95.35% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.19% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.49% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.25% | 97.09% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 87.02% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.84% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.57% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.46% | 94.45% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.23% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.08% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.63% | 95.56% |
| CHEMBL5966 | P55899 | IgG receptor FcRn large subunit p51 | 83.05% | 90.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.74% | 89.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.33% | 97.50% |
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 | 162957324 |
| LOTUS | LTS0019083 |
| wikiData | Q104193726 |