[(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate
| Internal ID | f0a9bfbd-10f1-4120-ad13-51ddee77dbed |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C37H56O3/c1-24(2)25(3)7-8-26(4)32-16-17-33-31-15-12-28-23-30(19-21-36(28,5)34(31)20-22-37(32,33)6)40-35(39)18-11-27-9-13-29(38)14-10-27/h9-11,13-14,18,24-26,28,30-34,38H,7-8,12,15-17,19-23H2,1-6H3/b18-11+/t25-,26-,28+,30+,31+,32-,33+,34+,36+,37-/m1/s1 |
| InChI Key | DQTABHGEAIDIHM-PXWMHLPUSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C37H56O3 |
| Molecular Weight | 548.80 g/mol |
| Exact Mass | 548.42294564 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 11.90 |
| Atomic LogP (AlogP) | 9.68 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/04ac27b0-865a-11ee-8bfb-c7108263b0e4.jpg "2D Structure of [(3S,5S,8R,9S,10S,13R,14S,17R)-17-[(2R,5R)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] (E)-3-(4-hydroxyphenyl)prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.7908 | 79.08% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6550 | 65.50% |
| OATP2B1 inhibitior | - | 0.5682 | 56.82% |
| OATP1B1 inhibitior | + | 0.7889 | 78.89% |
| OATP1B3 inhibitior | + | 0.8367 | 83.67% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9604 | 96.04% |
| P-glycoprotein inhibitior | + | 0.7108 | 71.08% |
| P-glycoprotein substrate | + | 0.5052 | 50.52% |
| CYP3A4 substrate | + | 0.7474 | 74.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8741 | 87.41% |
| CYP3A4 inhibition | - | 0.7574 | 75.74% |
| CYP2C9 inhibition | - | 0.8183 | 81.83% |
| CYP2C19 inhibition | - | 0.6335 | 63.35% |
| CYP2D6 inhibition | - | 0.9506 | 95.06% |
| CYP1A2 inhibition | - | 0.8870 | 88.70% |
| CYP2C8 inhibition | + | 0.6105 | 61.05% |
| CYP inhibitory promiscuity | - | 0.7864 | 78.64% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6086 | 60.86% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9348 | 93.48% |
| Skin irritation | - | 0.6056 | 60.56% |
| Skin corrosion | - | 0.9752 | 97.52% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3893 | 38.93% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | - | 0.5831 | 58.31% |
| skin sensitisation | - | 0.7418 | 74.18% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9039 | 90.39% |
| Acute Oral Toxicity (c) | III | 0.7016 | 70.16% |
| Estrogen receptor binding | + | 0.7706 | 77.06% |
| Androgen receptor binding | + | 0.8068 | 80.68% |
| Thyroid receptor binding | - | 0.5148 | 51.48% |
| Glucocorticoid receptor binding | + | 0.7166 | 71.66% |
| Aromatase binding | + | 0.6431 | 64.31% |
| PPAR gamma | + | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.7043 | 70.43% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5345 | 53.45% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.37% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.38% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.58% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 95.32% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.42% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.00% | 95.56% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.91% | 98.35% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.61% | 96.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 88.23% | 94.62% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.83% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.35% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.02% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.59% | 98.95% |
| CHEMBL245 | P20309 | Muscarinic acetylcholine receptor M3 | 86.38% | 97.53% |
| CHEMBL233 | P35372 | Mu opioid receptor | 86.21% | 97.93% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.09% | 89.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.24% | 89.62% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.02% | 97.64% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.37% | 99.17% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 83.03% | 94.97% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.96% | 90.71% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 82.59% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.10% | 93.56% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.70% | 94.23% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.63% | 91.19% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.44% | 94.08% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 80.34% | 100.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.12% | 90.00% |
| PubChem | 163188783 |
| LOTUS | LTS0180240 |
| wikiData | Q104987128 |