2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hepta-2,4-dienal
| Internal ID | ffc71a34-645e-41d9-9478-cc4d4198c421 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 2-methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hepta-2,4-dienal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H44O2/c1-20(19-31)9-8-10-21(2)22-13-17-30(7)24-11-12-25-27(3,4)26(32)15-16-28(25,5)23(24)14-18-29(22,30)6/h8-10,19,21-22,25H,11-18H2,1-7H3 |
| InChI Key | DXDOEZOHVKXIBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O2 |
| Molecular Weight | 436.70 g/mol |
| Exact Mass | 436.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 7.64 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hepta-2,4-dienal](https://plantaedb.com/storage/docs/compounds/2023/11/25bfaf80-863a-11ee-8ba1-fb68623fce57.jpg "2D Structure of 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)hepta-2,4-dienal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.7336 | 73.36% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | + | 0.7770 | 77.70% |
| OATP1B3 inhibitior | + | 0.9694 | 96.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.9633 | 96.33% |
| P-glycoprotein inhibitior | + | 0.8473 | 84.73% |
| P-glycoprotein substrate | - | 0.6714 | 67.14% |
| CYP3A4 substrate | + | 0.6546 | 65.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8807 | 88.07% |
| CYP3A4 inhibition | - | 0.8800 | 88.00% |
| CYP2C9 inhibition | - | 0.8766 | 87.66% |
| CYP2C19 inhibition | - | 0.5803 | 58.03% |
| CYP2D6 inhibition | - | 0.9529 | 95.29% |
| CYP1A2 inhibition | - | 0.9193 | 91.93% |
| CYP2C8 inhibition | - | 0.5696 | 56.96% |
| CYP inhibitory promiscuity | - | 0.7803 | 78.03% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4813 | 48.13% |
| Eye corrosion | - | 0.9902 | 99.02% |
| Eye irritation | - | 0.9544 | 95.44% |
| Skin irritation | + | 0.5948 | 59.48% |
| Skin corrosion | - | 0.9687 | 96.87% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7921 | 79.21% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6323 | 63.23% |
| skin sensitisation | + | 0.7505 | 75.05% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.6974 | 69.74% |
| Acute Oral Toxicity (c) | III | 0.7678 | 76.78% |
| Estrogen receptor binding | + | 0.7961 | 79.61% |
| Androgen receptor binding | + | 0.6703 | 67.03% |
| Thyroid receptor binding | + | 0.7728 | 77.28% |
| Glucocorticoid receptor binding | + | 0.7881 | 78.81% |
| Aromatase binding | + | 0.7427 | 74.27% |
| PPAR gamma | + | 0.6726 | 67.26% |
| Honey bee toxicity | - | 0.7574 | 75.74% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 94.26% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.14% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.93% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.16% | 100.00% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 85.17% | 94.75% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.68% | 82.69% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.46% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.98% | 94.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.81% | 85.11% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 81.18% | 95.69% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.07% | 93.00% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.01% | 98.33% |
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 | 163065806 |
| LOTUS | LTS0100610 |
| wikiData | Q103818766 |