ethyl 6-(5,6-dimethylhept-3-en-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate
| Internal ID | ac5f13b0-a4a0-4f89-9714-61cf6c20bdd7 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | ethyl 6-(5,6-dimethylhept-3-en-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h9-10,15,17-22,25,34H,8,11-14,16H2,1-7H3 |
| InChI Key | BHRGMJXIMHHORP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O5 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 5.31 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of ethyl 6-(5,6-dimethylhept-3-en-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/e24e9650-858d-11ee-8254-1577e4dc61a8.jpg "2D Structure of ethyl 6-(5,6-dimethylhept-3-en-2-yl)-2-hydroxy-3a,5a-dimethyl-1,9-dioxo-3b,4,5,6,7,8,8a,8b-octahydro-3H-indeno[5,4-e]indene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.6255 | 62.55% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8548 | 85.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8219 | 82.19% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8908 | 89.08% |
| P-glycoprotein inhibitior | + | 0.6960 | 69.60% |
| P-glycoprotein substrate | - | 0.6204 | 62.04% |
| CYP3A4 substrate | + | 0.7343 | 73.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9128 | 91.28% |
| CYP3A4 inhibition | - | 0.7853 | 78.53% |
| CYP2C9 inhibition | - | 0.8449 | 84.49% |
| CYP2C19 inhibition | - | 0.9128 | 91.28% |
| CYP2D6 inhibition | - | 0.9089 | 90.89% |
| CYP1A2 inhibition | - | 0.9137 | 91.37% |
| CYP2C8 inhibition | + | 0.4908 | 49.08% |
| CYP inhibitory promiscuity | - | 0.8358 | 83.58% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9469 | 94.69% |
| Skin irritation | + | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.6670 | 66.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4433 | 44.33% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | - | 0.5185 | 51.85% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7526 | 75.26% |
| Acute Oral Toxicity (c) | III | 0.8316 | 83.16% |
| Estrogen receptor binding | + | 0.7745 | 77.45% |
| Androgen receptor binding | + | 0.8045 | 80.45% |
| Thyroid receptor binding | + | 0.6343 | 63.43% |
| Glucocorticoid receptor binding | + | 0.8286 | 82.86% |
| Aromatase binding | + | 0.6856 | 68.56% |
| PPAR gamma | + | 0.6335 | 63.35% |
| Honey bee toxicity | - | 0.7878 | 78.78% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9970 | 99.70% |
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 | 97.23% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.83% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.15% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.12% | 97.09% |
| CHEMBL240 | Q12809 | HERG | 94.96% | 89.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.55% | 95.93% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.52% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.44% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.22% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 92.47% | 93.67% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.15% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.13% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.55% | 95.89% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.68% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.03% | 94.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.80% | 86.33% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.54% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 83.63% | 97.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.27% | 93.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 82.55% | 90.08% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.86% | 96.47% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.62% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.67% | 91.07% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.16% | 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 | 74400232 |
| LOTUS | LTS0172671 |
| wikiData | Q104936183 |