Pennogenin, 24-hydroxy-
| Internal ID | afcfc80c-5d9c-461f-b9b3-4ac6088fcbac |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-4',8,16-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H42O5/c1-15-14-31-26(13-22(15)29)16(2)27(30)23(32-26)12-21-19-6-5-17-11-18(28)7-9-24(17,3)20(19)8-10-25(21,27)4/h5,15-16,18-23,28-30H,6-14H2,1-4H3 |
| InChI Key | IKSYYPXUFFGNKE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H42O5 |
| Molecular Weight | 446.60 g/mol |
| Exact Mass | 446.30322444 g/mol |
| Topological Polar Surface Area (TPSA) | 79.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| IKSYYPXUFFGNKE-UHFFFAOYSA-N |
| Spirost-5-en-3,17,24-triol # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9745 | 97.45% |
| Caco-2 | - | 0.6061 | 60.61% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7747 | 77.47% |
| OATP2B1 inhibitior | - | 0.5800 | 58.00% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9599 | 95.99% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6102 | 61.02% |
| BSEP inhibitior | + | 0.8434 | 84.34% |
| P-glycoprotein inhibitior | - | 0.6391 | 63.91% |
| P-glycoprotein substrate | + | 0.7412 | 74.12% |
| CYP3A4 substrate | + | 0.7309 | 73.09% |
| CYP2C9 substrate | - | 0.5976 | 59.76% |
| CYP2D6 substrate | - | 0.7931 | 79.31% |
| CYP3A4 inhibition | - | 0.8892 | 88.92% |
| CYP2C9 inhibition | - | 0.9329 | 93.29% |
| CYP2C19 inhibition | - | 0.9461 | 94.61% |
| CYP2D6 inhibition | - | 0.9409 | 94.09% |
| CYP1A2 inhibition | - | 0.8551 | 85.51% |
| CYP2C8 inhibition | + | 0.7840 | 78.40% |
| CYP inhibitory promiscuity | - | 0.9404 | 94.04% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Danger | 0.4556 | 45.56% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | + | 0.6242 | 62.42% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.8770 | 87.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6555 | 65.55% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5328 | 53.28% |
| skin sensitisation | - | 0.8988 | 89.88% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.7685 | 76.85% |
| Acute Oral Toxicity (c) | III | 0.4361 | 43.61% |
| Estrogen receptor binding | + | 0.7725 | 77.25% |
| Androgen receptor binding | + | 0.8002 | 80.02% |
| Thyroid receptor binding | + | 0.6178 | 61.78% |
| Glucocorticoid receptor binding | + | 0.7875 | 78.75% |
| Aromatase binding | + | 0.7536 | 75.36% |
| PPAR gamma | + | 0.5612 | 56.12% |
| Honey bee toxicity | - | 0.6887 | 68.87% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9584 | 95.84% |
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 | 97.44% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.64% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.46% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.18% | 91.11% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.53% | 95.93% |
| CHEMBL1914 | P06276 | Butyrylcholinesterase | 92.30% | 95.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.82% | 97.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.97% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.55% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 83.86% | 95.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.75% | 82.69% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.58% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.50% | 89.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.71% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.18% | 95.89% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.85% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.81% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.72% | 93.04% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.08% | 96.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 634339 |
| LOTUS | LTS0008337 |
| wikiData | Q105114916 |