(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 2774a740-a458-472f-bbfb-12937a916bec |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H44O/c1-5-17(2)6-7-18(3)24-12-13-25-23-10-8-19-16-20(27)9-11-21(19)22(23)14-15-26(24,25)4/h6-7,17-25,27H,5,8-16H2,1-4H3/b7-6+/t17-,18+,19-,20-,21-,22+,23+,24+,25-,26+/m0/s1 |
| InChI Key | YWASHUVXUAAFLL-NFUGUOEKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H44O |
| Molecular Weight | 372.60 g/mol |
| Exact Mass | 372.339216023 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.20 |
| Atomic LogP (AlogP) | 6.85 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/ac0ac0c0-8259-11ee-941a-a560156ddd70.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R,5S)-5-methylhept-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6215 | 62.15% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5890 | 58.90% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.7809 | 78.09% |
| OATP1B3 inhibitior | + | 0.9643 | 96.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5622 | 56.22% |
| P-glycoprotein inhibitior | - | 0.6791 | 67.91% |
| P-glycoprotein substrate | - | 0.6201 | 62.01% |
| CYP3A4 substrate | + | 0.6888 | 68.88% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8001 | 80.01% |
| CYP2C9 inhibition | - | 0.7767 | 77.67% |
| CYP2C19 inhibition | - | 0.7306 | 73.06% |
| CYP2D6 inhibition | - | 0.9499 | 94.99% |
| CYP1A2 inhibition | - | 0.6773 | 67.73% |
| CYP2C8 inhibition | - | 0.7199 | 71.99% |
| CYP inhibitory promiscuity | - | 0.6188 | 61.88% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6246 | 62.46% |
| Eye corrosion | - | 0.9841 | 98.41% |
| Eye irritation | - | 0.9684 | 96.84% |
| Skin irritation | + | 0.6125 | 61.25% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.7044 | 70.44% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6826 | 68.26% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5942 | 59.42% |
| skin sensitisation | + | 0.5940 | 59.40% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9213 | 92.13% |
| Acute Oral Toxicity (c) | III | 0.7152 | 71.52% |
| Estrogen receptor binding | + | 0.8431 | 84.31% |
| Androgen receptor binding | + | 0.7809 | 78.09% |
| Thyroid receptor binding | + | 0.6891 | 68.91% |
| Glucocorticoid receptor binding | + | 0.6629 | 66.29% |
| Aromatase binding | + | 0.5193 | 51.93% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.5824 | 58.24% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9847 | 98.47% |
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 | 98.15% | 97.25% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 97.53% | 95.58% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.83% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.64% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.44% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 95.06% | 96.61% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 94.02% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.17% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 90.06% | 82.69% |
| CHEMBL236 | P41143 | Delta opioid receptor | 89.18% | 99.35% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 89.06% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.95% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.90% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.59% | 98.10% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.69% | 89.92% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.53% | 97.47% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.08% | 96.43% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.72% | 98.35% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.63% | 100.00% |
| CHEMBL268 | P43235 | Cathepsin K | 85.53% | 96.85% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.52% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 85.12% | 97.50% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 85.10% | 97.79% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 84.02% | 97.64% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.92% | 91.11% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.63% | 90.71% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.02% | 95.89% |
| CHEMBL3820 | P35557 | Hexokinase type IV | 82.29% | 91.96% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.66% | 99.18% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.60% | 88.81% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.42% | 85.31% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.96% | 96.47% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.44% | 96.06% |
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 | 162935427 |
| LOTUS | LTS0226019 |
| wikiData | Q105366391 |