[(3S,6R)-2,3-dimethyl-6-[(3R,5S,6R,8S,9R,10S,13R,14S,17R)-3,6,9-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
| Internal ID | 98316618-d068-4589-8e5f-afec2c12904f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3S,6R)-2,3-dimethyl-6-[(3R,5S,6R,8S,9R,10S,13R,14S,17R)-3,6,9-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O5/c1-18(8-9-19(2)27(4,5)35-20(3)31)22-10-11-23-24-17-26(33)25-16-21(32)12-13-29(25,7)30(24,34)15-14-28(22,23)6/h18-19,21-26,32-34H,8-17H2,1-7H3/t18-,19+,21-,22-,23+,24+,25-,26-,28-,29+,30-/m1/s1 |
| InChI Key | DHQPGHFKCMJXKL-VKVCMJIOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O5 |
| Molecular Weight | 492.70 g/mol |
| Exact Mass | 492.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 87.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3S,6R)-2,3-dimethyl-6-[(3R,5S,6R,8S,9R,10S,13R,14S,17R)-3,6,9-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/380bced0-84bc-11ee-9817-13bafa411189.jpg "2D Structure of [(3S,6R)-2,3-dimethyl-6-[(3R,5S,6R,8S,9R,10S,13R,14S,17R)-3,6,9-trihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | - | 0.7082 | 70.82% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8388 | 83.88% |
| OATP2B1 inhibitior | - | 0.5605 | 56.05% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.8162 | 81.62% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.6828 | 68.28% |
| P-glycoprotein inhibitior | - | 0.4725 | 47.25% |
| P-glycoprotein substrate | + | 0.5149 | 51.49% |
| CYP3A4 substrate | + | 0.7290 | 72.90% |
| CYP2C9 substrate | - | 0.8254 | 82.54% |
| CYP2D6 substrate | - | 0.8496 | 84.96% |
| CYP3A4 inhibition | - | 0.8289 | 82.89% |
| CYP2C9 inhibition | - | 0.8652 | 86.52% |
| CYP2C19 inhibition | - | 0.9313 | 93.13% |
| CYP2D6 inhibition | - | 0.9746 | 97.46% |
| CYP1A2 inhibition | - | 0.9068 | 90.68% |
| CYP2C8 inhibition | - | 0.7020 | 70.20% |
| CYP inhibitory promiscuity | - | 0.9122 | 91.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.7515 | 75.15% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9388 | 93.88% |
| Skin irritation | + | 0.6591 | 65.91% |
| Skin corrosion | - | 0.9589 | 95.89% |
| Ames mutagenesis | - | 0.5706 | 57.06% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6513 | 65.13% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.6163 | 61.63% |
| skin sensitisation | - | 0.7786 | 77.86% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.5811 | 58.11% |
| Acute Oral Toxicity (c) | III | 0.6945 | 69.45% |
| Estrogen receptor binding | + | 0.6608 | 66.08% |
| Androgen receptor binding | + | 0.7110 | 71.10% |
| Thyroid receptor binding | + | 0.5141 | 51.41% |
| Glucocorticoid receptor binding | + | 0.5866 | 58.66% |
| Aromatase binding | + | 0.6205 | 62.05% |
| PPAR gamma | + | 0.5180 | 51.80% |
| Honey bee toxicity | - | 0.5329 | 53.29% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9906 | 99.06% |
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 | 99.24% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.89% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.96% | 82.69% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 92.14% | 85.31% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.52% | 98.75% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 89.02% | 89.50% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.02% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.79% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.42% | 91.19% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.28% | 93.04% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.79% | 95.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.08% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.93% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.90% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.89% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.73% | 95.88% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.55% | 97.29% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.13% | 91.07% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 85.07% | 95.71% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.03% | 99.17% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.32% | 99.35% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.55% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 83.52% | 94.33% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.03% | 95.93% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 82.50% | 82.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.21% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.03% | 97.79% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.77% | 97.14% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 81.31% | 98.10% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 81.28% | 96.77% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.67% | 96.90% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.02% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163007013 |
| LOTUS | LTS0102393 |
| wikiData | Q104980755 |