Ethyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
| Internal ID | 67a2927c-a467-4485-812f-3bc5ad604f54 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids |
| IUPAC Name | ethyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O4/c1-7-33-26(31)29(32)17-28(6)23-15-16-27(5)21(19(4)10-8-9-18(2)3)13-14-22(27)20(23)11-12-24(28)25(29)30/h12,18-23,32H,7-11,13-17H2,1-6H3 |
| InChI Key | UFUUTNGOKXWRSZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H46O4 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.33960994 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 6.11 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of Ethyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/35d85f40-8114-11ee-92e9-9312800ba1c2.jpg "2D Structure of Ethyl 2-hydroxy-3a,5a-dimethyl-6-(6-methylheptan-2-yl)-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | - | 0.5313 | 53.13% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8548 | 85.48% |
| OATP2B1 inhibitior | - | 0.7185 | 71.85% |
| OATP1B1 inhibitior | + | 0.9259 | 92.59% |
| OATP1B3 inhibitior | + | 0.9667 | 96.67% |
| MATE1 inhibitior | - | 0.7600 | 76.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.9175 | 91.75% |
| P-glycoprotein inhibitior | + | 0.6277 | 62.77% |
| P-glycoprotein substrate | + | 0.5565 | 55.65% |
| CYP3A4 substrate | + | 0.7518 | 75.18% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9011 | 90.11% |
| 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 | - | 0.6033 | 60.33% |
| CYP inhibitory promiscuity | - | 0.8358 | 83.58% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6207 | 62.07% |
| Eye corrosion | - | 0.9928 | 99.28% |
| Eye irritation | - | 0.9615 | 96.15% |
| Skin irritation | + | 0.7969 | 79.69% |
| Skin corrosion | - | 0.9577 | 95.77% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6462 | 64.62% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.5453 | 54.53% |
| skin sensitisation | - | 0.8936 | 89.36% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.8681 | 86.81% |
| Acute Oral Toxicity (c) | III | 0.8316 | 83.16% |
| Estrogen receptor binding | + | 0.7399 | 73.99% |
| Androgen receptor binding | + | 0.7865 | 78.65% |
| Thyroid receptor binding | + | 0.5508 | 55.08% |
| Glucocorticoid receptor binding | + | 0.8235 | 82.35% |
| Aromatase binding | + | 0.6713 | 67.13% |
| PPAR gamma | - | 0.4882 | 48.82% |
| Honey bee toxicity | - | 0.8336 | 83.36% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5150 | 51.50% |
| 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 | 97.22% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.01% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.09% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.91% | 85.31% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.64% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.46% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 90.28% | 93.56% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 90.19% | 94.75% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.15% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.88% | 90.71% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.64% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 88.53% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.22% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.17% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.01% | 82.69% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 86.44% | 96.77% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.30% | 100.00% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.82% | 90.08% |
| CHEMBL240 | Q12809 | HERG | 81.47% | 89.76% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.52% | 86.33% |
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 | 73796927 |
| LOTUS | LTS0175161 |
| wikiData | Q105272140 |