(3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-1-en-1-ol
| Internal ID | 6c2d1fd7-bb58-4178-aaa5-5784dd8b1fc8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids |
| IUPAC Name | (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-1-en-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H48O/c1-19(21(3)18-29)9-10-20(2)24-13-14-25-23-12-11-22-8-6-7-16-27(22,4)26(23)15-17-28(24,25)5/h18-20,22-26,29H,6-17H2,1-5H3/t19-,20+,22?,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | NGXRTVJNRVZABS-AUZDMFNXSA-N |
| Popularity | 18 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 | 10.60 |
| Atomic LogP (AlogP) | 8.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-1-en-1-ol](https://plantaedb.com/storage/docs/compounds/2023/11/23153210-8064-11ee-a348-9ddfac5882bd.jpg "2D Structure of (3S,6R)-6-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2,3-dimethylhept-1-en-1-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9939 | 99.39% |
| Caco-2 | + | 0.5318 | 53.18% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.6355 | 63.55% |
| OATP2B1 inhibitior | - | 0.5761 | 57.61% |
| OATP1B1 inhibitior | + | 0.8455 | 84.55% |
| OATP1B3 inhibitior | + | 0.8405 | 84.05% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8454 | 84.54% |
| P-glycoprotein inhibitior | - | 0.5073 | 50.73% |
| P-glycoprotein substrate | - | 0.6557 | 65.57% |
| CYP3A4 substrate | + | 0.6968 | 69.68% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.7614 | 76.14% |
| CYP3A4 inhibition | - | 0.8095 | 80.95% |
| CYP2C9 inhibition | - | 0.7224 | 72.24% |
| CYP2C19 inhibition | - | 0.6878 | 68.78% |
| CYP2D6 inhibition | - | 0.9403 | 94.03% |
| CYP1A2 inhibition | - | 0.7730 | 77.30% |
| CYP2C8 inhibition | - | 0.7957 | 79.57% |
| CYP inhibitory promiscuity | + | 0.5907 | 59.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.5746 | 57.46% |
| Eye corrosion | - | 0.9808 | 98.08% |
| Eye irritation | - | 0.9535 | 95.35% |
| Skin irritation | - | 0.5760 | 57.60% |
| Skin corrosion | - | 0.9665 | 96.65% |
| Ames mutagenesis | - | 0.7300 | 73.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4073 | 40.73% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6594 | 65.94% |
| skin sensitisation | + | 0.7353 | 73.53% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.5667 | 56.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.9188 | 91.88% |
| Acute Oral Toxicity (c) | III | 0.7375 | 73.75% |
| Estrogen receptor binding | + | 0.8379 | 83.79% |
| Androgen receptor binding | + | 0.7221 | 72.21% |
| Thyroid receptor binding | + | 0.7108 | 71.08% |
| Glucocorticoid receptor binding | + | 0.7767 | 77.67% |
| Aromatase binding | + | 0.6051 | 60.51% |
| PPAR gamma | + | 0.6171 | 61.71% |
| Honey bee toxicity | - | 0.7589 | 75.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9973 | 99.73% |
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 |
|---|---|---|---|---|
| CHEMBL233 | P35372 | Mu opioid receptor | 98.13% | 97.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 97.50% | 98.10% |
| CHEMBL240 | Q12809 | HERG | 96.29% | 89.76% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.58% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.17% | 94.45% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.76% | 99.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.39% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.29% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.37% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.49% | 100.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 87.69% | 100.00% |
| CHEMBL238 | Q01959 | Dopamine transporter | 87.04% | 95.88% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.52% | 93.04% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 84.80% | 95.58% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.38% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.89% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.81% | 90.17% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 83.58% | 98.05% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.98% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.68% | 90.71% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 82.59% | 95.36% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.57% | 95.93% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 82.21% | 98.33% |
| CHEMBL2095194 | P08709 | Coagulation factor VII/tissue factor | 81.78% | 99.17% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.67% | 97.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.60% | 96.43% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.23% | 95.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.94% | 95.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 80.55% | 89.50% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.10% | 99.18% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 129636648 |
| LOTUS | LTS0021368 |
| wikiData | Q105179232 |