(6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 7ce4e1f0-6670-4cec-be1d-9e0d84b853d6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H46O2/c1-17(2)18(3)7-8-19(4)22-9-10-23-21-16-26(30)25-15-20(29)11-13-28(25,6)24(21)12-14-27(22,23)5/h15,17-19,21-24,26,30H,7-14,16H2,1-6H3/t18-,19+,21-,22+,23-,24-,26-,27+,28+/m0/s1 |
| InChI Key | GDTCMKSKBJMNJH-MJEZBTCMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H46O2 |
| Molecular Weight | 414.70 g/mol |
| Exact Mass | 414.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 6.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/6e1d98f0-8596-11ee-895b-3f2bae15de29.jpg "2D Structure of (6S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-6-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5435 | 54.35% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6761 | 67.61% |
| OATP2B1 inhibitior | - | 0.7305 | 73.05% |
| OATP1B1 inhibitior | + | 0.8767 | 87.67% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.7681 | 76.81% |
| P-glycoprotein inhibitior | - | 0.5170 | 51.70% |
| P-glycoprotein substrate | - | 0.6415 | 64.15% |
| CYP3A4 substrate | + | 0.7543 | 75.43% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8945 | 89.45% |
| CYP2C9 inhibition | - | 0.9189 | 91.89% |
| CYP2C19 inhibition | - | 0.7834 | 78.34% |
| CYP2D6 inhibition | - | 0.9491 | 94.91% |
| CYP1A2 inhibition | - | 0.9112 | 91.12% |
| CYP2C8 inhibition | - | 0.7352 | 73.52% |
| CYP inhibitory promiscuity | - | 0.7080 | 70.80% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5783 | 57.83% |
| Eye corrosion | - | 0.9941 | 99.41% |
| Eye irritation | - | 0.9725 | 97.25% |
| Skin irritation | + | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5622 | 56.22% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | + | 0.5181 | 51.81% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8755 | 87.55% |
| Acute Oral Toxicity (c) | III | 0.8740 | 87.40% |
| Estrogen receptor binding | + | 0.8386 | 83.86% |
| Androgen receptor binding | + | 0.8482 | 84.82% |
| Thyroid receptor binding | + | 0.7021 | 70.21% |
| Glucocorticoid receptor binding | + | 0.8357 | 83.57% |
| Aromatase binding | + | 0.5479 | 54.79% |
| PPAR gamma | - | 0.4878 | 48.78% |
| Honey bee toxicity | - | 0.7598 | 75.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 97.45% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.16% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.81% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.12% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.38% | 96.43% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.05% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.68% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.08% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.27% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.62% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.52% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 84.24% | 82.69% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 83.36% | 94.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 80.55% | 96.77% |
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 | 102029908 |
| LOTUS | LTS0054852 |
| wikiData | Q105006943 |