CID 139584052
| Internal ID | 5ef658ff-0c76-4a83-8a07-7859340efd8e |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | 3-O-[17-[4-(3-hydroxy-4-methyl-5-oxooxolan-3-yl)-4-oxobutan-2-yl]-4,4,10,13,14-pentamethyl-2,3,5,6,7,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-yl] 1-O-methyl propanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H52O8/c1-20(17-26(36)35(40)19-42-30(39)21(35)2)22-11-15-34(7)24-9-10-25-31(3,4)27(43-29(38)18-28(37)41-8)13-14-32(25,5)23(24)12-16-33(22,34)6/h20-22,25,27,40H,9-19H2,1-8H3 |
| InChI Key | DRDDUVUGNFIAJG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C35H52O8 |
| Molecular Weight | 600.80 g/mol |
| Exact Mass | 600.36621861 g/mol |
| Topological Polar Surface Area (TPSA) | 116.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.73 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9943 | 99.43% |
| Caco-2 | - | 0.8011 | 80.11% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8638 | 86.38% |
| OATP2B1 inhibitior | - | 0.5679 | 56.79% |
| OATP1B1 inhibitior | + | 0.7233 | 72.33% |
| OATP1B3 inhibitior | + | 0.9359 | 93.59% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | + | 0.5104 | 51.04% |
| BSEP inhibitior | + | 0.8397 | 83.97% |
| P-glycoprotein inhibitior | + | 0.7925 | 79.25% |
| P-glycoprotein substrate | + | 0.5704 | 57.04% |
| CYP3A4 substrate | + | 0.7177 | 71.77% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.6149 | 61.49% |
| CYP2C9 inhibition | - | 0.5235 | 52.35% |
| CYP2C19 inhibition | - | 0.8956 | 89.56% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.8661 | 86.61% |
| CYP2C8 inhibition | + | 0.6181 | 61.81% |
| CYP inhibitory promiscuity | - | 0.9156 | 91.56% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5480 | 54.80% |
| Eye corrosion | - | 0.9899 | 98.99% |
| Eye irritation | - | 0.9191 | 91.91% |
| Skin irritation | - | 0.5211 | 52.11% |
| Skin corrosion | - | 0.9420 | 94.20% |
| Ames mutagenesis | - | 0.6154 | 61.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7317 | 73.17% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6426 | 64.26% |
| skin sensitisation | - | 0.8912 | 89.12% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5764 | 57.64% |
| Acute Oral Toxicity (c) | I | 0.3648 | 36.48% |
| Estrogen receptor binding | + | 0.6907 | 69.07% |
| Androgen receptor binding | + | 0.7872 | 78.72% |
| Thyroid receptor binding | - | 0.4887 | 48.87% |
| Glucocorticoid receptor binding | + | 0.8131 | 81.31% |
| Aromatase binding | + | 0.7652 | 76.52% |
| PPAR gamma | + | 0.6467 | 64.67% |
| Honey bee toxicity | - | 0.6490 | 64.90% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9865 | 98.65% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.81% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.44% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.27% | 85.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.74% | 94.45% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 89.13% | 92.62% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 88.65% | 94.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.47% | 89.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.31% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 86.99% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 86.89% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.70% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 86.25% | 95.17% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.33% | 91.19% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 85.28% | 96.47% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.01% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.93% | 99.23% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.94% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.76% | 86.33% |
| CHEMBL1293316 | Q9HBX9 | Relaxin receptor 1 | 81.33% | 82.50% |
| CHEMBL5028 | O14672 | ADAM10 | 81.10% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.94% | 89.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.61% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.30% | 99.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.10% | 100.00% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.07% | 91.07% |
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 | 139584052 |
| LOTUS | LTS0257905 |
| wikiData | Q77278973 |