17-(5-Ethyl-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | cb7d1926-dc80-46a3-a0d0-76c4b238ece8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CCC(CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C)C(C)C |
| SMILES (Isomeric) | CCC(CCC(C)C1CCC2(C1(CCC3=C2CCC4C3(CCC(C4C)O)C)C)C)C(C)C |
| InChI | InChI=1S/C31H54O/c1-9-23(20(2)3)11-10-21(4)24-14-18-31(8)27-13-12-25-22(5)28(32)16-17-29(25,6)26(27)15-19-30(24,31)7/h20-25,28,32H,9-19H2,1-8H3 |
| InChI Key | GNRADXFDJROJLD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C31H54O |
| Molecular Weight | 442.80 g/mol |
| Exact Mass | 442.417466342 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.80 |
| Atomic LogP (AlogP) | 8.81 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/a2f28a00-8158-11ee-9621-b1744502b1d4.jpg "2D Structure of 17-(5-Ethyl-6-methylheptan-2-yl)-4,10,13,14-tetramethyl-1,2,3,4,5,6,7,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6384 | 63.84% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4872 | 48.72% |
| OATP2B1 inhibitior | - | 0.5833 | 58.33% |
| OATP1B1 inhibitior | + | 0.8074 | 80.74% |
| OATP1B3 inhibitior | + | 0.9834 | 98.34% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein inhibitior | - | 0.5280 | 52.80% |
| P-glycoprotein substrate | + | 0.5368 | 53.68% |
| CYP3A4 substrate | + | 0.6330 | 63.30% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8031 | 80.31% |
| CYP2C9 inhibition | - | 0.8613 | 86.13% |
| CYP2C19 inhibition | - | 0.7651 | 76.51% |
| CYP2D6 inhibition | - | 0.9292 | 92.92% |
| CYP1A2 inhibition | - | 0.9019 | 90.19% |
| CYP2C8 inhibition | - | 0.6129 | 61.29% |
| CYP inhibitory promiscuity | + | 0.5816 | 58.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5992 | 59.92% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.8893 | 88.93% |
| Skin irritation | + | 0.5848 | 58.48% |
| Skin corrosion | - | 0.9453 | 94.53% |
| Ames mutagenesis | - | 0.8748 | 87.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5331 | 53.31% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5519 | 55.19% |
| skin sensitisation | + | 0.5663 | 56.63% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8829 | 88.29% |
| Acute Oral Toxicity (c) | III | 0.7147 | 71.47% |
| Estrogen receptor binding | + | 0.7855 | 78.55% |
| Androgen receptor binding | + | 0.8231 | 82.31% |
| Thyroid receptor binding | + | 0.6967 | 69.67% |
| Glucocorticoid receptor binding | + | 0.7926 | 79.26% |
| Aromatase binding | + | 0.5817 | 58.17% |
| PPAR gamma | - | 0.5051 | 50.51% |
| Honey bee toxicity | - | 0.7961 | 79.61% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 97.13% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.14% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.37% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.24% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.92% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.10% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.70% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.09% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.28% | 90.71% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.69% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.32% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.15% | 93.56% |
| CHEMBL236 | P41143 | Delta opioid receptor | 81.99% | 99.35% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.93% | 95.89% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.92% | 99.43% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.57% | 97.79% |
| CHEMBL233 | P35372 | Mu opioid receptor | 80.82% | 97.93% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 80.36% | 92.78% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.21% | 86.33% |
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 | 162887140 |
| LOTUS | LTS0013390 |
| wikiData | Q105013132 |