2-(16-Acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid
| Internal ID | 6fc36009-fb41-46cd-80a4-a2a213e95ddf |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 2-(16-acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H48O5/c1-19(2)20(3)10-11-22(29(36)37)28-25(38-21(4)34)18-33(9)24-12-13-26-30(5,6)27(35)15-16-31(26,7)23(24)14-17-32(28,33)8/h12,14,19,22,25-26,28H,3,10-11,13,15-18H2,1-2,4-9H3,(H,36,37) |
| InChI Key | FPLFOXNTFUNRIC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C33H48O5 |
| Molecular Weight | 524.70 g/mol |
| Exact Mass | 524.35017463 g/mol |
| Topological Polar Surface Area (TPSA) | 80.70 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 7.32 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 2-(16-Acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/9bdb97e0-8115-11ee-90a6-bdb733416a82.jpg "2D Structure of 2-(16-Acetyloxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-6-methyl-5-methylideneheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.6041 | 60.41% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.8792 | 87.92% |
| OATP2B1 inhibitior | - | 0.8589 | 85.89% |
| OATP1B1 inhibitior | + | 0.8642 | 86.42% |
| OATP1B3 inhibitior | - | 0.7775 | 77.75% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6032 | 60.32% |
| BSEP inhibitior | + | 0.8941 | 89.41% |
| P-glycoprotein inhibitior | + | 0.7646 | 76.46% |
| P-glycoprotein substrate | - | 0.5372 | 53.72% |
| CYP3A4 substrate | + | 0.6787 | 67.87% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8925 | 89.25% |
| CYP3A4 inhibition | - | 0.7176 | 71.76% |
| CYP2C9 inhibition | - | 0.8191 | 81.91% |
| CYP2C19 inhibition | - | 0.8704 | 87.04% |
| CYP2D6 inhibition | - | 0.9543 | 95.43% |
| CYP1A2 inhibition | - | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.5693 | 56.93% |
| CYP inhibitory promiscuity | - | 0.8297 | 82.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6909 | 69.09% |
| Eye corrosion | - | 0.9933 | 99.33% |
| Eye irritation | - | 0.9283 | 92.83% |
| Skin irritation | + | 0.6264 | 62.64% |
| Skin corrosion | - | 0.9576 | 95.76% |
| Ames mutagenesis | - | 0.7054 | 70.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4826 | 48.26% |
| Micronuclear | - | 0.7000 | 70.00% |
| Hepatotoxicity | - | 0.7071 | 70.71% |
| skin sensitisation | - | 0.7159 | 71.59% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.6786 | 67.86% |
| Acute Oral Toxicity (c) | III | 0.7721 | 77.21% |
| Estrogen receptor binding | + | 0.6656 | 66.56% |
| Androgen receptor binding | + | 0.7190 | 71.90% |
| Thyroid receptor binding | + | 0.6910 | 69.10% |
| Glucocorticoid receptor binding | + | 0.8074 | 80.74% |
| Aromatase binding | + | 0.7215 | 72.15% |
| PPAR gamma | + | 0.6648 | 66.48% |
| Honey bee toxicity | - | 0.6871 | 68.71% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.45% | 83.82% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.49% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.25% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.45% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.60% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.19% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.03% | 97.25% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.65% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.39% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.35% | 94.08% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 85.65% | 94.97% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.51% | 97.09% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 82.10% | 94.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.73% | 86.33% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.73% | 95.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.47% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.31% | 100.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.90% | 94.62% |
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 | 162982662 |
| LOTUS | LTS0053826 |
| wikiData | Q104166647 |