6-(15-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal
| Internal ID | 7f5aace4-a50d-4d52-aa3d-d831aa9770b8 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 6-(15-hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal |
| SMILES (Canonical) | CC(CCC=C(C)C=O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O |
| SMILES (Isomeric) | CC(CCC=C(C)C=O)C1CC(C2(C1(CC=C3C2=CCC4C3(CCC(=O)C4(C)C)C)C)C)O |
| InChI | InChI=1S/C30H44O3/c1-19(18-31)9-8-10-20(2)23-17-26(33)30(7)22-11-12-24-27(3,4)25(32)14-15-28(24,5)21(22)13-16-29(23,30)6/h9,11,13,18,20,23-24,26,33H,8,10,12,14-17H2,1-7H3 |
| InChI Key | CQYCAQYQKRBNHY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H44O3 |
| Molecular Weight | 452.70 g/mol |
| Exact Mass | 452.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 6.61 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 6-(15-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal](https://plantaedb.com/storage/docs/compounds/2023/11/358567d0-85a7-11ee-aedb-6505686dee31.jpg "2D Structure of 6-(15-Hydroxy-4,4,10,13,14-pentamethyl-3-oxo-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthren-17-yl)-2-methylhept-2-enal")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5720 | 57.20% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8177 | 81.77% |
| OATP2B1 inhibitior | - | 0.8581 | 85.81% |
| OATP1B1 inhibitior | + | 0.8423 | 84.23% |
| OATP1B3 inhibitior | + | 0.9625 | 96.25% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.9766 | 97.66% |
| P-glycoprotein inhibitior | + | 0.7438 | 74.38% |
| P-glycoprotein substrate | + | 0.5414 | 54.14% |
| CYP3A4 substrate | + | 0.6664 | 66.64% |
| CYP2C9 substrate | - | 0.7636 | 76.36% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.8066 | 80.66% |
| CYP2C9 inhibition | - | 0.8858 | 88.58% |
| CYP2C19 inhibition | - | 0.9014 | 90.14% |
| CYP2D6 inhibition | - | 0.9504 | 95.04% |
| CYP1A2 inhibition | - | 0.9560 | 95.60% |
| CYP2C8 inhibition | - | 0.6072 | 60.72% |
| CYP inhibitory promiscuity | - | 0.7770 | 77.70% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6105 | 61.05% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | - | 0.9633 | 96.33% |
| Skin irritation | + | 0.7027 | 70.27% |
| Skin corrosion | - | 0.9504 | 95.04% |
| Ames mutagenesis | - | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6773 | 67.73% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6351 | 63.51% |
| skin sensitisation | - | 0.5851 | 58.51% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.7339 | 73.39% |
| Acute Oral Toxicity (c) | III | 0.7823 | 78.23% |
| Estrogen receptor binding | + | 0.7806 | 78.06% |
| Androgen receptor binding | + | 0.6771 | 67.71% |
| Thyroid receptor binding | + | 0.7139 | 71.39% |
| Glucocorticoid receptor binding | + | 0.8342 | 83.42% |
| Aromatase binding | + | 0.7361 | 73.61% |
| PPAR gamma | + | 0.5943 | 59.43% |
| Honey bee toxicity | - | 0.7462 | 74.62% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9942 | 99.42% |
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 | 96.32% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.22% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.69% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.18% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.51% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.48% | 91.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 91.07% | 94.75% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.06% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.57% | 90.71% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.82% | 85.30% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.55% | 95.50% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.34% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.41% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.88% | 97.79% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 83.52% | 93.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.18% | 98.03% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 81.78% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.23% | 100.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.01% | 90.24% |
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 | 75214751 |
| LOTUS | LTS0053594 |
| wikiData | Q77572013 |