(6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 85f0673a-9992-4b31-b597-a45cee6dc1bd |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O2/c1-7-20(18(2)3)9-8-19(4)23-10-11-24-22-17-27(31)26-16-21(30)12-14-29(26,6)25(22)13-15-28(23,24)5/h7,16,18-19,22-25,27,31H,8-15,17H2,1-6H3/b20-7+/t19-,22+,23-,24+,25+,27-,28-,29-/m1/s1 |
| InChI Key | PRKRLDJHSWQHED-CLUHYBOGSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H46O2 |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 7.12 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-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/eb6b3440-8648-11ee-b1bf-eb84b7c8da99.jpg "2D Structure of (6R,8S,9S,10R,13R,14S,17R)-6-hydroxy-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-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 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.6761 | 67.61% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7967 | 79.67% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.9494 | 94.94% |
| P-glycoprotein inhibitior | + | 0.6466 | 64.66% |
| P-glycoprotein substrate | - | 0.6321 | 63.21% |
| CYP3A4 substrate | + | 0.7477 | 74.77% |
| 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 | - | 0.6136 | 61.36% |
| 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 | - | 0.9742 | 97.42% |
| Skin irritation | + | 0.6930 | 69.30% |
| Skin corrosion | - | 0.9641 | 96.41% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5807 | 58.07% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.5584 | 55.84% |
| skin sensitisation | + | 0.5181 | 51.81% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.8889 | 88.89% |
| Acute Oral Toxicity (c) | III | 0.8740 | 87.40% |
| Estrogen receptor binding | + | 0.8974 | 89.74% |
| Androgen receptor binding | + | 0.8164 | 81.64% |
| Thyroid receptor binding | + | 0.7241 | 72.41% |
| Glucocorticoid receptor binding | + | 0.8992 | 89.92% |
| Aromatase binding | + | 0.6638 | 66.38% |
| PPAR gamma | + | 0.5989 | 59.89% |
| Honey bee toxicity | - | 0.6956 | 69.56% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 98.26% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.07% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.24% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.19% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.44% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.14% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.03% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.03% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.52% | 82.69% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.34% | 96.43% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.59% | 93.99% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.45% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.13% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.67% | 86.33% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.60% | 94.78% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.38% | 96.77% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 81.89% | 92.62% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.85% | 99.23% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.48% | 85.30% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.45% | 89.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.03% | 91.19% |
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 | 10717343 |
| LOTUS | LTS0015374 |
| wikiData | Q105213783 |