17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,8,16,17-pentol
| Internal ID | 1368b900-31c8-4c08-a679-d2b8ae65a30f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,8,16,17-pentol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1(C(CC2C1(CCC3C2(C(CC4C3(CCC(C4)O)C)O)O)C)O)O |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1(C(CC2C1(CCC3C2(C(CC4C3(CCC(C4)O)C)O)O)C)O)O |
| InChI | InChI=1S/C28H50O5/c1-16(2)17(3)7-8-18(4)28(33)24(31)15-22-26(28,6)12-10-21-25(5)11-9-20(29)13-19(25)14-23(30)27(21,22)32/h16-24,29-33H,7-15H2,1-6H3 |
| InChI Key | QJGMIPVHFFEAFN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H50O5 |
| Molecular Weight | 466.70 g/mol |
| Exact Mass | 466.36582469 g/mol |
| Topological Polar Surface Area (TPSA) | 101.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.89 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,8,16,17-pentol](https://plantaedb.com/storage/docs/compounds/2023/11/dbf2be70-86e6-11ee-995c-6914933924b1.jpg "2D Structure of 17-(5,6-dimethylheptan-2-yl)-10,13-dimethyl-2,3,4,5,6,7,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7,8,16,17-pentol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | - | 0.6708 | 67.08% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6822 | 68.22% |
| OATP2B1 inhibitior | - | 0.5830 | 58.30% |
| OATP1B1 inhibitior | + | 0.8469 | 84.69% |
| OATP1B3 inhibitior | + | 0.9604 | 96.04% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6461 | 64.61% |
| P-glycoprotein inhibitior | - | 0.6499 | 64.99% |
| P-glycoprotein substrate | - | 0.6057 | 60.57% |
| CYP3A4 substrate | + | 0.6635 | 66.35% |
| CYP2C9 substrate | + | 0.5955 | 59.55% |
| CYP2D6 substrate | - | 0.7294 | 72.94% |
| CYP3A4 inhibition | - | 0.8541 | 85.41% |
| CYP2C9 inhibition | - | 0.9070 | 90.70% |
| CYP2C19 inhibition | - | 0.8577 | 85.77% |
| CYP2D6 inhibition | - | 0.9708 | 97.08% |
| CYP1A2 inhibition | - | 0.8471 | 84.71% |
| CYP2C8 inhibition | - | 0.8121 | 81.21% |
| CYP inhibitory promiscuity | - | 0.9389 | 93.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.7474 | 74.74% |
| Eye corrosion | - | 0.9912 | 99.12% |
| Eye irritation | - | 0.8930 | 89.30% |
| Skin irritation | + | 0.5808 | 58.08% |
| Skin corrosion | - | 0.9322 | 93.22% |
| Ames mutagenesis | - | 0.6754 | 67.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5498 | 54.98% |
| skin sensitisation | - | 0.7001 | 70.01% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6621 | 66.21% |
| Acute Oral Toxicity (c) | III | 0.6112 | 61.12% |
| Estrogen receptor binding | + | 0.7275 | 72.75% |
| Androgen receptor binding | + | 0.6293 | 62.93% |
| Thyroid receptor binding | + | 0.6049 | 60.49% |
| Glucocorticoid receptor binding | + | 0.6670 | 66.70% |
| Aromatase binding | + | 0.6606 | 66.06% |
| PPAR gamma | - | 0.4906 | 49.06% |
| Honey bee toxicity | - | 0.7833 | 78.33% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9690 | 96.90% |
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 | 97.54% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.97% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.65% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.20% | 94.45% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.80% | 96.47% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 86.46% | 98.05% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 85.58% | 95.58% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.56% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.44% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 85.31% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.12% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.60% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.43% | 95.89% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.70% | 96.61% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.57% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.08% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.89% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.61% | 95.88% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.09% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162979099 |
| LOTUS | LTS0176803 |
| wikiData | Q105222649 |