(3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 32d4e039-1d4e-415a-92bc-e90f917c876a |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-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/c1-17(2)18(3)6-7-19(4)25-12-13-26-24-10-8-20-16-21(28)9-11-22(20)23(24)14-15-27(25,26)5/h6-7,17-26,28H,8-16H2,1-5H3/b7-6+/t18-,19+,20-,21+,22-,23+,24+,25+,26+,27+/m0/s1 |
| InChI Key | HRIOFZAFVYSGBE-YESKHRFUSA-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 | 8.40 |
| Atomic LogP (AlogP) | 7.10 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-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/2023/11/39334af0-8642-11ee-a7b4-ed28bf8a0693.jpg "2D Structure of (3R,5S,8R,9R,10S,13R,14R,17R)-17-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-13-methyl-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 | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5379 | 53.79% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Lysosomes | 0.4627 | 46.27% |
| OATP2B1 inhibitior | - | 0.8620 | 86.20% |
| OATP1B1 inhibitior | + | 0.8211 | 82.11% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6504 | 65.04% |
| P-glycoprotein inhibitior | - | 0.6705 | 67.05% |
| P-glycoprotein substrate | - | 0.6878 | 68.78% |
| CYP3A4 substrate | + | 0.7074 | 70.74% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | - | 0.8037 | 80.37% |
| CYP2C19 inhibition | - | 0.7233 | 72.33% |
| CYP2D6 inhibition | - | 0.9666 | 96.66% |
| CYP1A2 inhibition | - | 0.6787 | 67.87% |
| CYP2C8 inhibition | - | 0.7427 | 74.27% |
| CYP inhibitory promiscuity | - | 0.8450 | 84.50% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9624 | 96.24% |
| Skin irritation | + | 0.7395 | 73.95% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6744 | 67.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4481 | 44.81% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5769 | 57.69% |
| skin sensitisation | + | 0.6305 | 63.05% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8319 | 83.19% |
| Acute Oral Toxicity (c) | III | 0.8039 | 80.39% |
| Estrogen receptor binding | + | 0.8352 | 83.52% |
| Androgen receptor binding | + | 0.7560 | 75.60% |
| Thyroid receptor binding | + | 0.6634 | 66.34% |
| Glucocorticoid receptor binding | + | 0.6243 | 62.43% |
| Aromatase binding | - | 0.5397 | 53.97% |
| PPAR gamma | + | 0.5565 | 55.65% |
| Honey bee toxicity | - | 0.5500 | 55.00% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 97.47% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.07% | 95.58% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.88% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.71% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.94% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 92.76% | 96.61% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.83% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 90.06% | 85.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.15% | 90.17% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.26% | 99.18% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 86.16% | 95.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.96% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.68% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.73% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.36% | 95.71% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.33% | 98.10% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.30% | 96.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 82.27% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.14% | 93.56% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 81.66% | 98.75% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.54% | 95.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.41% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.45% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.39% | 100.00% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.21% | 88.81% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.02% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162894448 |
| LOTUS | LTS0239474 |
| wikiData | Q105032681 |