Penasterone
| Internal ID | 505decb8-8711-4f42-ac09-e5f0d89bf536 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-14-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H46O3/c1-19(2)9-8-10-20(3)21-14-18-30(26(32)33)23-11-12-24-27(4,5)25(31)15-16-28(24,6)22(23)13-17-29(21,30)7/h9,20-21,24H,8,10-18H2,1-7H3,(H,32,33)/t20-,21-,24+,28-,29-,30+/m1/s1 |
| InChI Key | KRBPNFFLXMZLCT-VOMXGJAFSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H46O3 |
| Molecular Weight | 454.70 g/mol |
| Exact Mass | 454.34469533 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 7.10 |
| Atomic LogP (AlogP) | 7.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| CHEMBL476492 |
| (5R,10S,13R,14S,17R)-4,4,10,13-tetramethyl-17-[(2R)-6-methylhept-5-en-2-yl]-3-oxo-1,2,5,6,7,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-14-carboxylic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.6237 | 62.37% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8852 | 88.52% |
| OATP2B1 inhibitior | - | 0.8630 | 86.30% |
| OATP1B1 inhibitior | + | 0.7233 | 72.33% |
| OATP1B3 inhibitior | - | 0.2829 | 28.29% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9043 | 90.43% |
| P-glycoprotein inhibitior | + | 0.6134 | 61.34% |
| P-glycoprotein substrate | - | 0.7145 | 71.45% |
| CYP3A4 substrate | + | 0.6402 | 64.02% |
| CYP2C9 substrate | - | 0.6106 | 61.06% |
| CYP2D6 substrate | - | 0.8683 | 86.83% |
| CYP3A4 inhibition | - | 0.8426 | 84.26% |
| CYP2C9 inhibition | - | 0.8899 | 88.99% |
| CYP2C19 inhibition | - | 0.8547 | 85.47% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.9283 | 92.83% |
| CYP2C8 inhibition | - | 0.6588 | 65.88% |
| CYP inhibitory promiscuity | - | 0.8315 | 83.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6119 | 61.19% |
| Eye corrosion | - | 0.9954 | 99.54% |
| Eye irritation | - | 0.9264 | 92.64% |
| Skin irritation | + | 0.6521 | 65.21% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.6554 | 65.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4861 | 48.61% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | - | 0.6781 | 67.81% |
| skin sensitisation | - | 0.5696 | 56.96% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | + | 0.5332 | 53.32% |
| Acute Oral Toxicity (c) | III | 0.7276 | 72.76% |
| Estrogen receptor binding | + | 0.6713 | 67.13% |
| Androgen receptor binding | + | 0.7339 | 73.39% |
| Thyroid receptor binding | + | 0.6974 | 69.74% |
| Glucocorticoid receptor binding | + | 0.7879 | 78.79% |
| Aromatase binding | + | 0.7154 | 71.54% |
| PPAR gamma | + | 0.5999 | 59.99% |
| Honey bee toxicity | - | 0.8715 | 87.15% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.7600 | 76.00% |
| 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 | 96.82% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.01% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.41% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.83% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.50% | 96.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 89.66% | 90.71% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 88.70% | 93.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.66% | 99.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.65% | 91.19% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 85.43% | 95.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.59% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.71% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.83% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.75% | 93.56% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.67% | 98.33% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.02% | 86.33% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.68% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.65% | 93.03% |
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 | 10321758 |
| LOTUS | LTS0107228 |
| wikiData | Q105144918 |