(1R,3S,6R,7R,11S)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecane-14,18-dione
| Internal ID | 6781fc60-d679-47dd-8ec2-6a2951900481 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1R,3S,6R,7R,11S)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecane-14,18-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O3/c1-17(2)18(3)7-8-19(4)22-10-14-27-26(22,6)13-11-23-25(5)12-9-21(29)15-20(25)16-24(30)28(23,27)31-27/h7-8,17-20,22-23H,9-16H2,1-6H3/b8-7+/t18-,19+,20?,22+,23?,25-,26+,27-,28-/m0/s1 |
| InChI Key | RIYZDCLBHMLZIU-BQKLCDFCSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O3 |
| Molecular Weight | 426.60 g/mol |
| Exact Mass | 426.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 46.70 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 6.15 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1R,3S,6R,7R,11S)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecane-14,18-dione](https://plantaedb.com/storage/docs/compounds/2023/11/5a45f4b0-8533-11ee-b0a1-3f9566b51525.jpg "2D Structure of (1R,3S,6R,7R,11S)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-7,11-dimethyl-2-oxapentacyclo[8.8.0.01,3.03,7.011,16]octadecane-14,18-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9942 | 99.42% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6072 | 60.72% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8852 | 88.52% |
| OATP1B3 inhibitior | + | 0.9754 | 97.54% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8295 | 82.95% |
| P-glycoprotein inhibitior | + | 0.6071 | 60.71% |
| P-glycoprotein substrate | - | 0.7292 | 72.92% |
| CYP3A4 substrate | + | 0.6541 | 65.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8050 | 80.50% |
| CYP3A4 inhibition | - | 0.8847 | 88.47% |
| CYP2C9 inhibition | - | 0.7673 | 76.73% |
| CYP2C19 inhibition | - | 0.6983 | 69.83% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.6082 | 60.82% |
| CYP2C8 inhibition | - | 0.5927 | 59.27% |
| CYP inhibitory promiscuity | - | 0.9237 | 92.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6128 | 61.28% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9485 | 94.85% |
| Skin irritation | - | 0.5485 | 54.85% |
| Skin corrosion | - | 0.8798 | 87.98% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5731 | 57.31% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.5323 | 53.23% |
| skin sensitisation | - | 0.6294 | 62.94% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.5362 | 53.62% |
| Acute Oral Toxicity (c) | III | 0.5063 | 50.63% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.7462 | 74.62% |
| Thyroid receptor binding | + | 0.6977 | 69.77% |
| Glucocorticoid receptor binding | + | 0.7671 | 76.71% |
| Aromatase binding | + | 0.6296 | 62.96% |
| PPAR gamma | + | 0.6694 | 66.94% |
| Honey bee toxicity | - | 0.8039 | 80.39% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9859 | 98.59% |
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 | 97.06% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.65% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.67% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.61% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.95% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.55% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.37% | 99.23% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 88.00% | 85.11% |
| CHEMBL4072 | P07858 | Cathepsin B | 87.40% | 93.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.68% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.70% | 86.33% |
| CHEMBL3524 | P56524 | Histone deacetylase 4 | 82.18% | 92.97% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.76% | 85.30% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.73% | 93.56% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.58% | 92.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.50% | 97.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.47% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.39% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.33% | 88.81% |
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 | 162817302 |
| LOTUS | LTS0187276 |
| wikiData | Q105237298 |