17-(5,6-dimethyloct-7-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | b1cd148b-8833-4d86-88f6-07362d9d83ba |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | 17-(5,6-dimethyloct-7-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H50O/c1-7-19(2)20(3)8-9-21(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h7,19-27,30H,1,8-18H2,2-6H3 |
| InChI Key | UMHJCXIQRFCNLE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H50O |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.70 |
| Atomic LogP (AlogP) | 7.88 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 17-(5,6-dimethyloct-7-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/232561a0-854c-11ee-882e-798106eed02e.jpg "2D Structure of 17-(5,6-dimethyloct-7-en-2-yl)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9965 | 99.65% |
| Caco-2 | - | 0.5452 | 54.52% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.5905 | 59.05% |
| OATP2B1 inhibitior | - | 0.5774 | 57.74% |
| OATP1B1 inhibitior | - | 0.3431 | 34.31% |
| OATP1B3 inhibitior | + | 0.8779 | 87.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6674 | 66.74% |
| P-glycoprotein inhibitior | - | 0.5586 | 55.86% |
| P-glycoprotein substrate | - | 0.5526 | 55.26% |
| CYP3A4 substrate | + | 0.7242 | 72.42% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8107 | 81.07% |
| CYP2C9 inhibition | - | 0.7812 | 78.12% |
| CYP2C19 inhibition | - | 0.6786 | 67.86% |
| CYP2D6 inhibition | - | 0.9611 | 96.11% |
| CYP1A2 inhibition | - | 0.7195 | 71.95% |
| CYP2C8 inhibition | - | 0.7745 | 77.45% |
| CYP inhibitory promiscuity | - | 0.7879 | 78.79% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6441 | 64.41% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.9507 | 95.07% |
| Skin irritation | + | 0.6387 | 63.87% |
| Skin corrosion | - | 0.9011 | 90.11% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4006 | 40.06% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5367 | 53.67% |
| skin sensitisation | + | 0.5576 | 55.76% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.7240 | 72.40% |
| Acute Oral Toxicity (c) | III | 0.8375 | 83.75% |
| Estrogen receptor binding | + | 0.8219 | 82.19% |
| Androgen receptor binding | + | 0.7861 | 78.61% |
| Thyroid receptor binding | + | 0.6390 | 63.90% |
| Glucocorticoid receptor binding | + | 0.7433 | 74.33% |
| Aromatase binding | + | 0.5545 | 55.45% |
| PPAR gamma | - | 0.5298 | 52.98% |
| Honey bee toxicity | - | 0.6316 | 63.16% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9888 | 98.88% |
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 | 95.96% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.21% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.20% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 95.06% | 89.76% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.34% | 95.88% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.19% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.30% | 91.11% |
| CHEMBL233 | P35372 | Mu opioid receptor | 92.07% | 97.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.09% | 100.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 87.89% | 98.10% |
| CHEMBL3055 | P50613 | Cyclin-dependent kinase 7 | 86.59% | 81.88% |
| CHEMBL4246 | P42680 | Tyrosine-protein kinase TEC | 86.40% | 82.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.35% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.50% | 95.89% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.98% | 95.58% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.32% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.89% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.22% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.96% | 96.43% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.68% | 99.18% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 80.26% | 98.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.25% | 96.47% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 80.00% | 92.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 74051644 |
| LOTUS | LTS0067586 |
| wikiData | Q105275550 |