4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione
| Internal ID | 02e1ce05-a8b4-4839-b3ff-d9368714d647 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H42O3/c1-18(9-8-10-19(2)30)20-11-16-29(7)25-21(12-15-28(20,29)6)27(5)14-13-24(32)26(3,4)23(27)17-22(25)31/h8,10,18,20,23H,9,11-17H2,1-7H3 |
| InChI Key | KIILAFJJEYEVJN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H42O3 |
| Molecular Weight | 438.60 g/mol |
| Exact Mass | 438.31339520 g/mol |
| Topological Polar Surface Area (TPSA) | 51.20 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.66 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione](https://plantaedb.com/storage/docs/compounds/2023/11/bc93b080-85cb-11ee-982d-c14e4cbda5fc.jpg "2D Structure of 4,4,10,13,14-pentamethyl-17-(6-oxohept-4-en-2-yl)-2,5,6,11,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,7-dione")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5280 | 52.80% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7885 | 78.85% |
| OATP2B1 inhibitior | - | 0.8653 | 86.53% |
| OATP1B1 inhibitior | + | 0.8155 | 81.55% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9606 | 96.06% |
| P-glycoprotein inhibitior | + | 0.7955 | 79.55% |
| P-glycoprotein substrate | - | 0.6385 | 63.85% |
| CYP3A4 substrate | + | 0.6422 | 64.22% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8568 | 85.68% |
| CYP2C9 inhibition | - | 0.8396 | 83.96% |
| CYP2C19 inhibition | - | 0.7773 | 77.73% |
| CYP2D6 inhibition | - | 0.9604 | 96.04% |
| CYP1A2 inhibition | - | 0.9451 | 94.51% |
| CYP2C8 inhibition | + | 0.4595 | 45.95% |
| CYP inhibitory promiscuity | - | 0.6751 | 67.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5465 | 54.65% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9517 | 95.17% |
| Skin irritation | + | 0.5433 | 54.33% |
| Skin corrosion | - | 0.9592 | 95.92% |
| Ames mutagenesis | - | 0.5954 | 59.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7350 | 73.50% |
| Micronuclear | - | 0.8400 | 84.00% |
| Hepatotoxicity | - | 0.7125 | 71.25% |
| skin sensitisation | + | 0.6331 | 63.31% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6453 | 64.53% |
| Acute Oral Toxicity (c) | III | 0.7682 | 76.82% |
| Estrogen receptor binding | + | 0.7411 | 74.11% |
| Androgen receptor binding | + | 0.6990 | 69.90% |
| Thyroid receptor binding | + | 0.7407 | 74.07% |
| Glucocorticoid receptor binding | + | 0.8263 | 82.63% |
| Aromatase binding | + | 0.7795 | 77.95% |
| PPAR gamma | + | 0.6145 | 61.45% |
| Honey bee toxicity | - | 0.7936 | 79.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9959 | 99.59% |
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 | 96.38% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.55% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.34% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.70% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.44% | 90.17% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 87.68% | 94.75% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 86.08% | 93.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.49% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.96% | 93.03% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.72% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.69% | 95.56% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.52% | 91.24% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.96% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.87% | 86.33% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.67% | 91.71% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.40% | 98.33% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.06% | 97.09% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.95% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.71% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.20% | 91.19% |
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 | 162828134 |
| LOTUS | LTS0272273 |
| wikiData | Q104170308 |