17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol
| Internal ID | 5f5237c9-9693-4f81-b8f7-555ec35b570c |
| 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-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol |
| SMILES (Canonical) | CC(C)C(C)CCC(C)C1CC(C2=C3C(CCC12C)C4(CCC(C(=C)C4CC3O)O)C)O |
| SMILES (Isomeric) | CC(C)C(C)CCC(C)C1CC(C2=C3C(CCC12C)C4(CCC(C(=C)C4CC3O)O)C)O |
| InChI | InChI=1S/C29H48O3/c1-16(2)17(3)8-9-18(4)21-14-25(32)27-26-20(10-12-29(21,27)7)28(6)13-11-23(30)19(5)22(28)15-24(26)31/h16-18,20-25,30-32H,5,8-15H2,1-4,6-7H3 |
| InChI Key | JHQYKZFATHVGSL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O3 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.36034539 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 5.89 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol](https://plantaedb.com/storage/docs/compounds/2023/11/10770750-80ed-11ee-a0f5-b9cda2f6ee2c.jpg "2D Structure of 17-(5,6-Dimethylheptan-2-yl)-10,13-dimethyl-4-methylidene-1,2,3,5,6,7,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene-3,7,15-triol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | - | 0.5679 | 56.79% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6093 | 60.93% |
| OATP2B1 inhibitior | - | 0.5755 | 57.55% |
| OATP1B1 inhibitior | + | 0.8454 | 84.54% |
| OATP1B3 inhibitior | + | 0.9283 | 92.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.5652 | 56.52% |
| P-glycoprotein inhibitior | - | 0.5979 | 59.79% |
| P-glycoprotein substrate | - | 0.5779 | 57.79% |
| CYP3A4 substrate | + | 0.6457 | 64.57% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.7995 | 79.95% |
| CYP2C9 inhibition | - | 0.9147 | 91.47% |
| CYP2C19 inhibition | - | 0.8526 | 85.26% |
| CYP2D6 inhibition | - | 0.9470 | 94.70% |
| CYP1A2 inhibition | - | 0.9384 | 93.84% |
| CYP2C8 inhibition | - | 0.7458 | 74.58% |
| CYP inhibitory promiscuity | - | 0.6169 | 61.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.6493 | 64.93% |
| Eye corrosion | - | 0.9931 | 99.31% |
| Eye irritation | - | 0.9219 | 92.19% |
| Skin irritation | + | 0.5415 | 54.15% |
| Skin corrosion | - | 0.9482 | 94.82% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5920 | 59.20% |
| skin sensitisation | - | 0.5658 | 56.58% |
| Respiratory toxicity | + | 0.7222 | 72.22% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.8012 | 80.12% |
| Acute Oral Toxicity (c) | I | 0.5110 | 51.10% |
| Estrogen receptor binding | + | 0.7193 | 71.93% |
| Androgen receptor binding | + | 0.7051 | 70.51% |
| Thyroid receptor binding | + | 0.6252 | 62.52% |
| Glucocorticoid receptor binding | + | 0.7153 | 71.53% |
| Aromatase binding | + | 0.6100 | 61.00% |
| PPAR gamma | - | 0.5144 | 51.44% |
| Honey bee toxicity | - | 0.7906 | 79.06% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9957 | 99.57% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.86% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.84% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.68% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.22% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.04% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.22% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 91.13% | 99.43% |
| CHEMBL238 | Q01959 | Dopamine transporter | 90.11% | 95.88% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.09% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.88% | 91.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.36% | 95.89% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.73% | 98.10% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.68% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.01% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.71% | 94.45% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.01% | 82.69% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.94% | 95.58% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.68% | 95.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.16% | 96.43% |
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 | 73810131 |
| LOTUS | LTS0129131 |
| wikiData | Q105128176 |