(1S,5R,6R,10R,13R,14R,15R)-13-hydroxy-5-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-6,10,14-trimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-12-one
| Internal ID | 11b393eb-589d-43ce-acca-de271cf401ab |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (1S,5R,6R,10R,13R,14R,15R)-13-hydroxy-5-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-6,10,14-trimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-12-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O5/c1-17(8-9-18(2)25(4,5)32)20-10-11-22-26(20,6)13-12-23-27(7)16-21(30)24(31)19(3)29(27)15-14-28(22,23)33-34-29/h12,17-20,22,24,31-32H,8-11,13-16H2,1-7H3/t17-,18+,19-,20-,22?,24-,26-,27-,28+,29-/m1/s1 |
| InChI Key | PDKURZFMRJKEFO-KWIQYUJMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O5 |
| Molecular Weight | 474.70 g/mol |
| Exact Mass | 474.33452456 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (1S,5R,6R,10R,13R,14R,15R)-13-hydroxy-5-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-6,10,14-trimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-12-one](https://plantaedb.com/storage/docs/compounds/2023/11/e750d0c0-83cb-11ee-98ea-6bada09a2a22.jpg "2D Structure of (1S,5R,6R,10R,13R,14R,15R)-13-hydroxy-5-[(2R,5S)-6-hydroxy-5,6-dimethylheptan-2-yl]-6,10,14-trimethyl-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-8-en-12-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | - | 0.5135 | 51.35% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7440 | 74.40% |
| OATP2B1 inhibitior | - | 0.7181 | 71.81% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.8888 | 88.88% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6064 | 60.64% |
| BSEP inhibitior | + | 0.7304 | 73.04% |
| P-glycoprotein inhibitior | - | 0.4807 | 48.07% |
| P-glycoprotein substrate | + | 0.5310 | 53.10% |
| CYP3A4 substrate | + | 0.6839 | 68.39% |
| CYP2C9 substrate | - | 0.8192 | 81.92% |
| CYP2D6 substrate | - | 0.7910 | 79.10% |
| CYP3A4 inhibition | - | 0.8107 | 81.07% |
| CYP2C9 inhibition | - | 0.8681 | 86.81% |
| CYP2C19 inhibition | - | 0.8721 | 87.21% |
| CYP2D6 inhibition | - | 0.9399 | 93.99% |
| CYP1A2 inhibition | - | 0.7355 | 73.55% |
| CYP2C8 inhibition | - | 0.5965 | 59.65% |
| CYP inhibitory promiscuity | - | 0.8339 | 83.39% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5649 | 56.49% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9425 | 94.25% |
| Skin irritation | + | 0.5091 | 50.91% |
| Skin corrosion | - | 0.9225 | 92.25% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4569 | 45.69% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.5553 | 55.53% |
| skin sensitisation | - | 0.7894 | 78.94% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7156 | 71.56% |
| Acute Oral Toxicity (c) | III | 0.4410 | 44.10% |
| Estrogen receptor binding | + | 0.6944 | 69.44% |
| Androgen receptor binding | + | 0.7519 | 75.19% |
| Thyroid receptor binding | + | 0.6287 | 62.87% |
| Glucocorticoid receptor binding | + | 0.7873 | 78.73% |
| Aromatase binding | + | 0.7164 | 71.64% |
| PPAR gamma | + | 0.5335 | 53.35% |
| Honey bee toxicity | - | 0.7841 | 78.41% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9799 | 97.99% |
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 | 99.91% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.77% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.40% | 91.11% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 93.48% | 96.77% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.09% | 95.56% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 90.27% | 90.08% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 90.25% | 92.88% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 89.62% | 96.61% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.49% | 93.04% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.92% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.28% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.67% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.24% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.97% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.42% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.20% | 90.71% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.92% | 95.92% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.52% | 95.71% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.53% | 91.07% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.21% | 97.14% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.10% | 96.47% |
| 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 | 162817598 |
| LOTUS | LTS0241825 |
| wikiData | Q105206578 |