6,10-Dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol
| Internal ID | 998d1871-8bdf-4dc9-9611-272afe4cb78e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | 6,10-dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H44O3/c1-18(2)19(3)7-8-20(4)22-9-10-23-25(22,5)13-12-24-26(6)14-11-21(29)17-27(26)15-16-28(23,24)31-30-27/h15-16,18,20-24,29H,3,7-14,17H2,1-2,4-6H3 |
| InChI Key | XGUKSASAYIQRBB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H44O3 |
| Molecular Weight | 428.60 g/mol |
| Exact Mass | 428.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 38.70 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.62 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6,10-Dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol](https://plantaedb.com/storage/docs/compounds/2023/11/d30f6640-8046-11ee-a08e-5557cfe256e1.jpg "2D Structure of 6,10-Dimethyl-5-(6-methyl-5-methylideneheptan-2-yl)-16,17-dioxapentacyclo[13.2.2.01,9.02,6.010,15]nonadec-18-en-13-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.5457 | 54.57% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4849 | 48.49% |
| OATP2B1 inhibitior | - | 0.7209 | 72.09% |
| OATP1B1 inhibitior | + | 0.8375 | 83.75% |
| OATP1B3 inhibitior | + | 0.8678 | 86.78% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8244 | 82.44% |
| P-glycoprotein inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein substrate | - | 0.5344 | 53.44% |
| CYP3A4 substrate | + | 0.6985 | 69.85% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7078 | 70.78% |
| CYP3A4 inhibition | - | 0.6414 | 64.14% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.8353 | 83.53% |
| CYP2D6 inhibition | - | 0.9460 | 94.60% |
| CYP1A2 inhibition | - | 0.8050 | 80.50% |
| CYP2C8 inhibition | - | 0.5918 | 59.18% |
| CYP inhibitory promiscuity | - | 0.8696 | 86.96% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6227 | 62.27% |
| Eye corrosion | - | 0.9870 | 98.70% |
| Eye irritation | - | 0.9580 | 95.80% |
| Skin irritation | - | 0.6074 | 60.74% |
| Skin corrosion | - | 0.9197 | 91.97% |
| Ames mutagenesis | - | 0.5128 | 51.28% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8318 | 83.18% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6162 | 61.62% |
| skin sensitisation | - | 0.6573 | 65.73% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7802 | 78.02% |
| Acute Oral Toxicity (c) | I | 0.4843 | 48.43% |
| Estrogen receptor binding | + | 0.7861 | 78.61% |
| Androgen receptor binding | + | 0.7496 | 74.96% |
| Thyroid receptor binding | + | 0.6836 | 68.36% |
| Glucocorticoid receptor binding | + | 0.8027 | 80.27% |
| Aromatase binding | + | 0.6179 | 61.79% |
| PPAR gamma | + | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.7264 | 72.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 97.81% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.77% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.20% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.38% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.22% | 90.17% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.12% | 96.61% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.38% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.89% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 87.54% | 92.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.81% | 95.89% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 85.22% | 95.34% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.51% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.25% | 82.69% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.18% | 93.04% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.59% | 89.05% |
| CHEMBL3837 | P07711 | Cathepsin L | 81.72% | 96.61% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.58% | 97.79% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 81.15% | 95.92% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.73% | 98.05% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.40% | 95.89% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.26% | 90.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.19% | 96.77% |
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 | 14394129 |
| LOTUS | LTS0124924 |
| wikiData | Q105327817 |