(20R,24S)-20,24-Epoxy-25-hydroxydammaran-3-one
| Internal ID | 2518a057-8e51-402d-8d76-ff12a0bb86a9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Triterpene glycosides > Triterpene saponins |
| IUPAC Name | 17-[5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C |
| SMILES (Isomeric) | CC1(C2CCC3(C(C2(CCC1=O)C)CCC4C3(CCC4C5(CCC(O5)C(C)(C)O)C)C)C)C |
| InChI | InChI=1S/C30H50O3/c1-25(2)21-12-17-29(7)22(27(21,5)15-13-23(25)31)10-9-19-20(11-16-28(19,29)6)30(8)18-14-24(33-30)26(3,4)32/h19-22,24,32H,9-18H2,1-8H3 |
| InChI Key | XSQYWMLMQVUWSF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O3 |
| Molecular Weight | 458.70 g/mol |
| Exact Mass | 458.37599545 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.90 |
| Atomic LogP (AlogP) | 6.95 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 35761-54-7 |
| 22549-21-9 |
| (5R,8R,9R,10R,13R,14R,17S)-17-[(2S,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-4,4,8,10,14-pentamethyl-1,2,5,6,7,9,11,12,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9953 | 99.53% |
| Caco-2 | - | 0.5645 | 56.45% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8091 | 80.91% |
| OATP2B1 inhibitior | - | 0.5764 | 57.64% |
| OATP1B1 inhibitior | + | 0.9000 | 90.00% |
| OATP1B3 inhibitior | + | 0.9412 | 94.12% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6425 | 64.25% |
| P-glycoprotein inhibitior | - | 0.5878 | 58.78% |
| P-glycoprotein substrate | - | 0.8148 | 81.48% |
| CYP3A4 substrate | + | 0.6921 | 69.21% |
| CYP2C9 substrate | - | 0.8320 | 83.20% |
| CYP2D6 substrate | - | 0.7914 | 79.14% |
| CYP3A4 inhibition | - | 0.6567 | 65.67% |
| CYP2C9 inhibition | - | 0.7287 | 72.87% |
| CYP2C19 inhibition | - | 0.6675 | 66.75% |
| CYP2D6 inhibition | - | 0.9593 | 95.93% |
| CYP1A2 inhibition | - | 0.7855 | 78.55% |
| CYP2C8 inhibition | - | 0.5818 | 58.18% |
| CYP inhibitory promiscuity | - | 0.8890 | 88.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9877 | 98.77% |
| Eye irritation | - | 0.9225 | 92.25% |
| Skin irritation | - | 0.5700 | 57.00% |
| Skin corrosion | - | 0.8905 | 89.05% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3733 | 37.33% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.7643 | 76.43% |
| skin sensitisation | - | 0.7741 | 77.41% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7900 | 79.00% |
| Acute Oral Toxicity (c) | III | 0.5664 | 56.64% |
| Estrogen receptor binding | + | 0.7672 | 76.72% |
| Androgen receptor binding | + | 0.7373 | 73.73% |
| Thyroid receptor binding | + | 0.6333 | 63.33% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | + | 0.6983 | 69.83% |
| PPAR gamma | + | 0.5321 | 53.21% |
| Honey bee toxicity | - | 0.8053 | 80.53% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9672 | 96.72% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.19% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 89.12% | 93.04% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.45% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.90% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.58% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.45% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.37% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.68% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.17% | 86.33% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.49% | 99.23% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 82.22% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.90% | 98.95% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.63% | 92.94% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.84% | 85.30% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.84% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 80.79% | 97.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.72% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 80.47% | 96.61% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.39% | 96.43% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 4357290 |
| LOTUS | LTS0135762 |
| wikiData | Q104667864 |