(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(1R)-1-[(1R,2R)-2-(2-methylpropyl)cyclopropyl]ethyl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 6b7229c3-7df4-47d6-91cb-aeef258a21f0 |
| 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-[(1R)-1-[(1R,2R)-2-(2-methylpropyl)cyclopropyl]ethyl]-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/C27H46O/c1-16(2)13-19-15-24(19)17(3)25-9-10-26-23-7-5-18-14-20(28)6-8-21(18)22(23)11-12-27(25,26)4/h16-26,28H,5-15H2,1-4H3/t17-,18+,19-,20+,21+,22-,23-,24+,25-,26+,27-/m1/s1 |
| InChI Key | SGNKBMPDBUHFCC-KROFKDOHSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C27H46O |
| Molecular Weight | 386.70 g/mol |
| Exact Mass | 386.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.70 |
| Atomic LogP (AlogP) | 6.93 |
| 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-[(1R)-1-[(1R,2R)-2-(2-methylpropyl)cyclopropyl]ethyl]-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/e7228c20-85c1-11ee-ad95-a79abb59ab14.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(1R)-1-[(1R,2R)-2-(2-methylpropyl)cyclopropyl]ethyl]-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 | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5228 | 52.28% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.4726 | 47.26% |
| OATP2B1 inhibitior | - | 0.8595 | 85.95% |
| OATP1B1 inhibitior | + | 0.8705 | 87.05% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8038 | 80.38% |
| P-glycoprotein inhibitior | - | 0.7009 | 70.09% |
| P-glycoprotein substrate | + | 0.5000 | 50.00% |
| CYP3A4 substrate | + | 0.6987 | 69.87% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | + | 0.3527 | 35.27% |
| CYP3A4 inhibition | - | 0.8709 | 87.09% |
| CYP2C9 inhibition | - | 0.6649 | 66.49% |
| CYP2C19 inhibition | - | 0.7894 | 78.94% |
| CYP2D6 inhibition | - | 0.9638 | 96.38% |
| CYP1A2 inhibition | - | 0.6812 | 68.12% |
| CYP2C8 inhibition | - | 0.6934 | 69.34% |
| CYP inhibitory promiscuity | - | 0.8064 | 80.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6725 | 67.25% |
| Eye corrosion | - | 0.9750 | 97.50% |
| Eye irritation | - | 0.8261 | 82.61% |
| Skin irritation | + | 0.5992 | 59.92% |
| Skin corrosion | - | 0.8995 | 89.95% |
| Ames mutagenesis | - | 0.6844 | 68.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6096 | 60.96% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5148 | 51.48% |
| skin sensitisation | + | 0.5975 | 59.75% |
| Respiratory toxicity | + | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.8707 | 87.07% |
| Acute Oral Toxicity (c) | III | 0.7835 | 78.35% |
| Estrogen receptor binding | + | 0.7857 | 78.57% |
| Androgen receptor binding | + | 0.7891 | 78.91% |
| Thyroid receptor binding | + | 0.6532 | 65.32% |
| Glucocorticoid receptor binding | + | 0.7596 | 75.96% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | - | 0.4925 | 49.25% |
| Honey bee toxicity | - | 0.6545 | 65.45% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9606 | 96.06% |
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 | 96.84% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.51% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.42% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.50% | 95.93% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 93.18% | 96.61% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 91.39% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.91% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.85% | 85.31% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.92% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.57% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.32% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.97% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.67% | 96.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 86.01% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.33% | 100.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 85.11% | 93.18% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.10% | 98.35% |
| CHEMBL3837 | P07711 | Cathepsin L | 84.82% | 96.61% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.64% | 94.45% |
| CHEMBL268 | P43235 | Cathepsin K | 84.37% | 96.85% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.33% | 95.58% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.76% | 100.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.75% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.84% | 90.71% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 82.46% | 97.50% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.76% | 87.45% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 81.07% | 85.11% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 81.06% | 98.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162849068 |
| LOTUS | LTS0100774 |
| wikiData | Q105252460 |