[(3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate
| Internal ID | efba22e6-67dd-447f-832f-a55638a9a7e3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | [(3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-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)23-10-11-24-22-16-26(33)30(34)17-21(32)12-15-29(30,7)25(22)13-14-28(23,24)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 | NTYRSMDNACWFJE-GGCFKELASA-N |
| Popularity | 2 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 | 6.20 |
| Atomic LogP (AlogP) | 5.49 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of [(3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/547ad6e0-8534-11ee-b766-67ac507f5545.jpg "2D Structure of [(3R,6R)-2,3-dimethyl-6-[(3S,5R,6R,8S,9S,10R,13R,14S,17R)-3,5,6-trihydroxy-10,13-dimethyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-2-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9448 | 94.48% |
| Caco-2 | - | 0.7390 | 73.90% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7677 | 76.77% |
| OATP2B1 inhibitior | - | 0.5585 | 55.85% |
| OATP1B1 inhibitior | + | 0.8386 | 83.86% |
| OATP1B3 inhibitior | + | 0.8335 | 83.35% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.8215 | 82.15% |
| P-glycoprotein inhibitior | - | 0.5079 | 50.79% |
| P-glycoprotein substrate | + | 0.5128 | 51.28% |
| CYP3A4 substrate | + | 0.7640 | 76.40% |
| CYP2C9 substrate | - | 0.8214 | 82.14% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8319 | 83.19% |
| CYP2C9 inhibition | - | 0.7947 | 79.47% |
| CYP2C19 inhibition | - | 0.7757 | 77.57% |
| CYP2D6 inhibition | - | 0.9676 | 96.76% |
| CYP1A2 inhibition | - | 0.8168 | 81.68% |
| CYP2C8 inhibition | - | 0.5957 | 59.57% |
| CYP inhibitory promiscuity | - | 0.9584 | 95.84% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.7291 | 72.91% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.9360 | 93.60% |
| Skin irritation | + | 0.5926 | 59.26% |
| Skin corrosion | - | 0.9368 | 93.68% |
| Ames mutagenesis | - | 0.5537 | 55.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6435 | 64.35% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6728 | 67.28% |
| skin sensitisation | - | 0.8306 | 83.06% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7269 | 72.69% |
| Acute Oral Toxicity (c) | I | 0.4091 | 40.91% |
| Estrogen receptor binding | + | 0.6640 | 66.40% |
| Androgen receptor binding | + | 0.8036 | 80.36% |
| Thyroid receptor binding | + | 0.5391 | 53.91% |
| Glucocorticoid receptor binding | + | 0.6322 | 63.22% |
| Aromatase binding | + | 0.6601 | 66.01% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.4938 | 49.38% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9838 | 98.38% |
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 | 99.26% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.81% | 94.45% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.12% | 85.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.54% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.05% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 92.43% | 96.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.02% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.90% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.72% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.63% | 99.35% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.55% | 89.34% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.85% | 96.61% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.28% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.25% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 86.33% | 89.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.06% | 96.61% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.92% | 91.19% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.67% | 93.56% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 85.66% | 99.17% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.51% | 93.04% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.11% | 97.29% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.57% | 95.93% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.36% | 91.07% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.87% | 95.71% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.89% | 97.14% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.73% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 81.97% | 95.71% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.74% | 97.79% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.86% | 98.05% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.05% | 94.33% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.03% | 98.75% |
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 | 14034718 |
| LOTUS | LTS0118668 |
| wikiData | Q105185759 |