methyl 6-(7-acetyloxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate
| Internal ID | c38df46d-cff8-44fb-9c64-3f7806ab3867 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | methyl 6-(7-acetyloxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate |
| SMILES (Canonical) | CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)OC)C)OC(=O)C |
| SMILES (Isomeric) | CC1C2CC(C3=C(C2(CCC1=O)C)C(=O)CC4(C3CCC4C(C)CCC(=C)C(C)C(=O)OC)C)OC(=O)C |
| InChI | InChI=1S/C32H46O6/c1-17(19(3)30(36)37-8)9-10-18(2)22-11-12-23-28-27(38-21(5)33)15-24-20(4)25(34)13-14-31(24,6)29(28)26(35)16-32(22,23)7/h18-20,22-24,27H,1,9-16H2,2-8H3 |
| InChI Key | OQSIHFQGHSHRHF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O6 |
| Molecular Weight | 526.70 g/mol |
| Exact Mass | 526.32943918 g/mol |
| Topological Polar Surface Area (TPSA) | 86.70 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of methyl 6-(7-acetyloxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate](https://plantaedb.com/storage/docs/compounds/2023/11/92c38040-829f-11ee-9f1f-bb9530d44f70.jpg "2D Structure of methyl 6-(7-acetyloxy-4,10,13-trimethyl-3,11-dioxo-2,4,5,6,7,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-3-methylideneheptanoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | - | 0.6952 | 69.52% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7611 | 76.11% |
| OATP2B1 inhibitior | - | 0.7183 | 71.83% |
| OATP1B1 inhibitior | + | 0.8162 | 81.62% |
| OATP1B3 inhibitior | - | 0.2544 | 25.44% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9402 | 94.02% |
| P-glycoprotein inhibitior | + | 0.8091 | 80.91% |
| P-glycoprotein substrate | - | 0.5404 | 54.04% |
| CYP3A4 substrate | + | 0.7412 | 74.12% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7046 | 70.46% |
| CYP2C9 inhibition | - | 0.8539 | 85.39% |
| CYP2C19 inhibition | - | 0.8499 | 84.99% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.8884 | 88.84% |
| CYP2C8 inhibition | + | 0.5617 | 56.17% |
| CYP inhibitory promiscuity | - | 0.8273 | 82.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9620 | 96.20% |
| Carcinogenicity (trinary) | Non-required | 0.6574 | 65.74% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.9096 | 90.96% |
| Skin irritation | + | 0.5000 | 50.00% |
| Skin corrosion | - | 0.9703 | 97.03% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6599 | 65.99% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | - | 0.5345 | 53.45% |
| skin sensitisation | - | 0.7936 | 79.36% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6365 | 63.65% |
| Acute Oral Toxicity (c) | III | 0.8403 | 84.03% |
| Estrogen receptor binding | + | 0.7564 | 75.64% |
| Androgen receptor binding | + | 0.7580 | 75.80% |
| Thyroid receptor binding | + | 0.5225 | 52.25% |
| Glucocorticoid receptor binding | + | 0.7895 | 78.95% |
| Aromatase binding | + | 0.6630 | 66.30% |
| PPAR gamma | + | 0.6569 | 65.69% |
| Honey bee toxicity | - | 0.6362 | 63.62% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5838 | 58.38% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 98.84% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.46% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.37% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.10% | 94.45% |
| CHEMBL4072 | P07858 | Cathepsin B | 97.09% | 93.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.69% | 98.95% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 93.16% | 91.19% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 93.16% | 98.03% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.38% | 97.79% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 90.44% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.08% | 91.07% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.96% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.32% | 92.62% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.34% | 94.00% |
| CHEMBL3837 | P07711 | Cathepsin L | 87.35% | 96.61% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.25% | 94.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.22% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.93% | 97.09% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.99% | 99.23% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 84.99% | 96.77% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.72% | 90.17% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 84.26% | 95.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.66% | 100.00% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 83.09% | 80.96% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.07% | 96.90% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.83% | 93.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.67% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.44% | 100.00% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 81.35% | 89.50% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.15% | 96.38% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 80.77% | 95.71% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 80.18% | 81.88% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.13% | 89.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163037492 |
| LOTUS | LTS0073325 |
| wikiData | Q104193642 |