6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid
| Internal ID | 168286c0-40ef-413b-89b0-d6b3c7b877e8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C32H46O8/c1-16(11-19(34)12-17(2)28(38)39)20-13-24(37)32(8)27-21(35)14-23-29(4,5)25(40-18(3)33)9-10-30(23,6)26(27)22(36)15-31(20,32)7/h16-17,20,23-25,37H,9-15H2,1-8H3,(H,38,39) |
| InChI Key | POQMIGQCVPIYKY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H46O8 |
| Molecular Weight | 558.70 g/mol |
| Exact Mass | 558.31926842 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 4.70 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/97fab6a0-863b-11ee-a05a-ed9df62d3776.jpg "2D Structure of 6-(3-acetyloxy-15-hydroxy-4,4,10,13,14-pentamethyl-7,11-dioxo-2,3,5,6,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-methyl-4-oxoheptanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9937 | 99.37% |
| Caco-2 | - | 0.7806 | 78.06% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.8894 | 88.94% |
| OATP2B1 inhibitior | - | 0.7125 | 71.25% |
| OATP1B1 inhibitior | + | 0.8192 | 81.92% |
| OATP1B3 inhibitior | - | 0.4805 | 48.05% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.6782 | 67.82% |
| BSEP inhibitior | + | 0.6484 | 64.84% |
| P-glycoprotein inhibitior | + | 0.6992 | 69.92% |
| P-glycoprotein substrate | - | 0.5246 | 52.46% |
| CYP3A4 substrate | + | 0.6878 | 68.78% |
| CYP2C9 substrate | - | 0.7859 | 78.59% |
| CYP2D6 substrate | - | 0.8983 | 89.83% |
| CYP3A4 inhibition | - | 0.7903 | 79.03% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.9365 | 93.65% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.9161 | 91.61% |
| CYP2C8 inhibition | + | 0.4921 | 49.21% |
| CYP inhibitory promiscuity | - | 0.8232 | 82.32% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7034 | 70.34% |
| Eye corrosion | - | 0.9952 | 99.52% |
| Eye irritation | - | 0.9203 | 92.03% |
| Skin irritation | + | 0.6795 | 67.95% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.6444 | 64.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3957 | 39.57% |
| Micronuclear | - | 0.6900 | 69.00% |
| Hepatotoxicity | - | 0.6812 | 68.12% |
| skin sensitisation | - | 0.7232 | 72.32% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6927 | 69.27% |
| Acute Oral Toxicity (c) | III | 0.6620 | 66.20% |
| Estrogen receptor binding | + | 0.6473 | 64.73% |
| Androgen receptor binding | + | 0.6966 | 69.66% |
| Thyroid receptor binding | + | 0.5524 | 55.24% |
| Glucocorticoid receptor binding | + | 0.7418 | 74.18% |
| Aromatase binding | + | 0.7513 | 75.13% |
| PPAR gamma | + | 0.6391 | 63.91% |
| Honey bee toxicity | - | 0.6771 | 67.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.19% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.38% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.21% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 93.04% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.56% | 91.11% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 90.76% | 93.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.75% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.94% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.57% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.34% | 93.04% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.40% | 82.69% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.30% | 98.03% |
| CHEMBL5028 | O14672 | ADAM10 | 82.25% | 97.50% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.20% | 100.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.00% | 89.00% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 81.39% | 94.08% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.77% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.46% | 96.47% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 80.22% | 82.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.19% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 75233046 |
| LOTUS | LTS0214864 |
| wikiData | Q104195148 |