(3S,5S,8S,9S,10S,13R,14S,16S)-16-[(E,2S,5S)-5,6-dimethylhept-3-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 | 54473dfc-3009-40b4-8130-b48813c57844 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,8S,9S,10S,13R,14S,16S)-16-[(E,2S,5S)-5,6-dimethylhept-3-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/C28H48O/c1-18(2)19(3)7-8-20(4)21-15-26-24-10-9-22-16-23(29)11-14-28(22,6)25(24)12-13-27(26,5)17-21/h7-8,18-26,29H,9-17H2,1-6H3/b8-7+/t19-,20-,21+,22+,23+,24-,25+,26+,27-,28+/m1/s1 |
| InChI Key | WOPTZWYPTVGOEK-DBYBYDHOSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.80 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8S,9S,10S,13R,14S,16S)-16-[(E,2S,5S)-5,6-dimethylhept-3-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/d5df2980-80a5-11ee-9a61-a9c2b96aa685.jpg "2D Structure of (3S,5S,8S,9S,10S,13R,14S,16S)-16-[(E,2S,5S)-5,6-dimethylhept-3-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 | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5113 | 51.13% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Lysosomes | 0.4983 | 49.83% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.7327 | 73.27% |
| OATP1B3 inhibitior | + | 0.9209 | 92.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5618 | 56.18% |
| P-glycoprotein inhibitior | - | 0.6053 | 60.53% |
| P-glycoprotein substrate | - | 0.5892 | 58.92% |
| CYP3A4 substrate | + | 0.6995 | 69.95% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.9315 | 93.15% |
| CYP2C9 inhibition | - | 0.7263 | 72.63% |
| CYP2C19 inhibition | - | 0.6597 | 65.97% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.6680 | 66.80% |
| CYP2C8 inhibition | - | 0.5740 | 57.40% |
| CYP inhibitory promiscuity | - | 0.8754 | 87.54% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.6070 | 60.70% |
| Eye corrosion | - | 0.9681 | 96.81% |
| Eye irritation | - | 0.9430 | 94.30% |
| Skin irritation | + | 0.6862 | 68.62% |
| Skin corrosion | - | 0.9310 | 93.10% |
| Ames mutagenesis | - | 0.7508 | 75.08% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4401 | 44.01% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.7644 | 76.44% |
| skin sensitisation | + | 0.6558 | 65.58% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.8006 | 80.06% |
| Acute Oral Toxicity (c) | III | 0.8564 | 85.64% |
| Estrogen receptor binding | + | 0.8447 | 84.47% |
| Androgen receptor binding | + | 0.6777 | 67.77% |
| Thyroid receptor binding | + | 0.6617 | 66.17% |
| Glucocorticoid receptor binding | + | 0.6763 | 67.63% |
| Aromatase binding | - | 0.5107 | 51.07% |
| PPAR gamma | - | 0.5093 | 50.93% |
| Honey bee toxicity | - | 0.6300 | 63.00% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9661 | 96.61% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 94.49% | 95.58% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.33% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.13% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.60% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.43% | 91.11% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 89.03% | 93.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.28% | 98.10% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 86.18% | 99.18% |
| CHEMBL238 | Q01959 | Dopamine transporter | 85.77% | 95.88% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.63% | 94.45% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 85.47% | 88.81% |
| CHEMBL240 | Q12809 | HERG | 85.42% | 89.76% |
| CHEMBL236 | P41143 | Delta opioid receptor | 85.33% | 99.35% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.29% | 97.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.16% | 100.00% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 84.96% | 95.69% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 84.24% | 91.03% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.99% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.54% | 93.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.47% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.40% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.10% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.02% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.73% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.98% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.18% | 91.07% |
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 | 163040652 |
| LOTUS | LTS0248161 |
| wikiData | Q105309634 |