(3S,8S,9S,10R,13R,14S,17R)-17-[(Z,2R,5S)-5,6-dimethyloct-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 2741d857-a036-4d66-8c72-8abc6ea378e0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-17-[(Z,2R,5S)-5,6-dimethyloct-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H48O/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/h7,10,20-21,23-27,30H,8-9,11-18H2,1-6H3/b19-7-/t20-,21+,23-,24-,25+,26-,27-,28-,29+/m0/s1 |
| InChI Key | MMFZLVUIFVOBLE-BZAWWHFTSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C29H48O |
| Molecular Weight | 412.70 g/mol |
| Exact Mass | 412.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.94 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(Z,2R,5S)-5,6-dimethyloct-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/5a8e0c50-83b1-11ee-a33e-c75e86a499e4.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17R)-17-[(Z,2R,5S)-5,6-dimethyloct-6-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5780 | 57.80% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4931 | 49.31% |
| OATP2B1 inhibitior | - | 0.7215 | 72.15% |
| OATP1B1 inhibitior | + | 0.9158 | 91.58% |
| OATP1B3 inhibitior | + | 0.9648 | 96.48% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.9121 | 91.21% |
| P-glycoprotein inhibitior | - | 0.4354 | 43.54% |
| P-glycoprotein substrate | + | 0.7899 | 78.99% |
| CYP3A4 substrate | + | 0.7351 | 73.51% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8139 | 81.39% |
| CYP2C9 inhibition | - | 0.9052 | 90.52% |
| CYP2C19 inhibition | - | 0.8979 | 89.79% |
| CYP2D6 inhibition | - | 0.9508 | 95.08% |
| CYP1A2 inhibition | - | 0.9184 | 91.84% |
| CYP2C8 inhibition | - | 0.5811 | 58.11% |
| CYP inhibitory promiscuity | - | 0.7201 | 72.01% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5407 | 54.07% |
| Eye corrosion | - | 0.9900 | 99.00% |
| Eye irritation | - | 0.9756 | 97.56% |
| Skin irritation | + | 0.5962 | 59.62% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8180 | 81.80% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5727 | 57.27% |
| skin sensitisation | + | 0.5955 | 59.55% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8379 | 83.79% |
| Acute Oral Toxicity (c) | III | 0.4442 | 44.42% |
| Estrogen receptor binding | + | 0.8337 | 83.37% |
| Androgen receptor binding | + | 0.7918 | 79.18% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.8054 | 80.54% |
| Aromatase binding | + | 0.5261 | 52.61% |
| PPAR gamma | - | 0.5479 | 54.79% |
| Honey bee toxicity | - | 0.7217 | 72.17% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9822 | 98.22% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.35% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.30% | 95.93% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.68% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.23% | 91.11% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.96% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.73% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.07% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.94% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.43% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 87.68% | 90.71% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.71% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.08% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.04% | 100.00% |
| CHEMBL233 | P35372 | Mu opioid receptor | 82.83% | 97.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.71% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.20% | 89.00% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.85% | 98.10% |
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 | 13916646 |
| LOTUS | LTS0082353 |
| wikiData | Q105167724 |