12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-7-oxo-2,3,5,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid
| Internal ID | 6583cb0a-aa68-4b79-93ea-6cc21aedd842 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-7-oxo-2,3,5,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H48O6/c1-17(2)18(3)9-10-19(4)21-11-12-22-28-23(15-27(31(21,22)7)38-20(5)33)30(6)14-13-26(35)32(8,29(36)37)25(30)16-24(28)34/h17,19,21-22,25-27,35H,3,9-16H2,1-2,4-8H3,(H,36,37) |
| InChI Key | BDHRIAWSFKZLSN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H48O6 |
| Molecular Weight | 528.70 g/mol |
| Exact Mass | 528.34508925 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.12 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-7-oxo-2,3,5,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/d06f5c10-85f5-11ee-aecd-857c44a8ca8e.jpg "2D Structure of 12-acetyloxy-3-hydroxy-4,10,13-trimethyl-17-(6-methyl-5-methylideneheptan-2-yl)-7-oxo-2,3,5,6,11,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-4-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9853 | 98.53% |
| Caco-2 | - | 0.6619 | 66.19% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.8039 | 80.39% |
| OATP2B1 inhibitior | - | 0.7122 | 71.22% |
| OATP1B1 inhibitior | + | 0.8115 | 81.15% |
| OATP1B3 inhibitior | - | 0.5755 | 57.55% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7782 | 77.82% |
| BSEP inhibitior | + | 0.8350 | 83.50% |
| P-glycoprotein inhibitior | + | 0.7014 | 70.14% |
| P-glycoprotein substrate | - | 0.5107 | 51.07% |
| CYP3A4 substrate | + | 0.6855 | 68.55% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9072 | 90.72% |
| CYP3A4 inhibition | - | 0.7217 | 72.17% |
| CYP2C9 inhibition | - | 0.7861 | 78.61% |
| CYP2C19 inhibition | - | 0.8705 | 87.05% |
| CYP2D6 inhibition | - | 0.9545 | 95.45% |
| CYP1A2 inhibition | - | 0.8806 | 88.06% |
| CYP2C8 inhibition | + | 0.4443 | 44.43% |
| CYP inhibitory promiscuity | - | 0.8436 | 84.36% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7026 | 70.26% |
| Eye corrosion | - | 0.9923 | 99.23% |
| Eye irritation | - | 0.9129 | 91.29% |
| Skin irritation | + | 0.6244 | 62.44% |
| Skin corrosion | - | 0.9407 | 94.07% |
| Ames mutagenesis | - | 0.7201 | 72.01% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5716 | 57.16% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5839 | 58.39% |
| skin sensitisation | - | 0.7930 | 79.30% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5970 | 59.70% |
| Acute Oral Toxicity (c) | I | 0.7295 | 72.95% |
| Estrogen receptor binding | + | 0.7484 | 74.84% |
| Androgen receptor binding | + | 0.6987 | 69.87% |
| Thyroid receptor binding | + | 0.5837 | 58.37% |
| Glucocorticoid receptor binding | + | 0.7801 | 78.01% |
| Aromatase binding | + | 0.7164 | 71.64% |
| PPAR gamma | + | 0.6647 | 66.47% |
| Honey bee toxicity | - | 0.7255 | 72.55% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 96.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.17% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.39% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.39% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 91.46% | 93.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.79% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.87% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.74% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.65% | 90.17% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 88.09% | 92.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.74% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.52% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.27% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.96% | 89.05% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.50% | 99.23% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.66% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.44% | 97.50% |
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 | 139585307 |
| LOTUS | LTS0258776 |
| wikiData | Q77419947 |