(10R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 6a628614-6759-481d-94cd-4e628722e562 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Trihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (10R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-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/C27H44O4/c1-16(15-28)5-8-23(30)17(2)25-24(31)14-22-20-7-6-18-13-19(29)9-11-26(18,3)21(20)10-12-27(22,25)4/h13,16-17,20-25,28,30-31H,5-12,14-15H2,1-4H3/t16-,17+,20?,21?,22?,23+,24-,25-,26-,27-/m0/s1 |
| InChI Key | WTHGALCYJGSRNA-GGAUMGTOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O4 |
| Molecular Weight | 432.60 g/mol |
| Exact Mass | 432.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.51 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (10R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-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/2023/11/24979ba0-86a1-11ee-a4fc-51fdc2d82fe1.jpg "2D Structure of (10R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-16-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 | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.5601 | 56.01% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 0.5835 | 58.35% |
| OATP1B1 inhibitior | + | 0.9191 | 91.91% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7042 | 70.42% |
| BSEP inhibitior | + | 0.8586 | 85.86% |
| P-glycoprotein inhibitior | - | 0.4688 | 46.88% |
| P-glycoprotein substrate | - | 0.5754 | 57.54% |
| CYP3A4 substrate | + | 0.7289 | 72.89% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8777 | 87.77% |
| CYP3A4 inhibition | - | 0.7446 | 74.46% |
| CYP2C9 inhibition | - | 0.9199 | 91.99% |
| CYP2C19 inhibition | - | 0.9516 | 95.16% |
| CYP2D6 inhibition | - | 0.9364 | 93.64% |
| CYP1A2 inhibition | - | 0.9364 | 93.64% |
| CYP2C8 inhibition | - | 0.8002 | 80.02% |
| CYP inhibitory promiscuity | - | 0.8382 | 83.82% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9761 | 97.61% |
| Skin irritation | + | 0.6100 | 61.00% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.8915 | 89.15% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5312 | 53.12% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.6196 | 61.96% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.9556 | 95.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.9434 | 94.34% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7097 | 70.97% |
| Androgen receptor binding | + | 0.8339 | 83.39% |
| Thyroid receptor binding | + | 0.7339 | 73.39% |
| Glucocorticoid receptor binding | + | 0.8644 | 86.44% |
| Aromatase binding | + | 0.7162 | 71.62% |
| PPAR gamma | + | 0.5711 | 57.11% |
| Honey bee toxicity | - | 0.8379 | 83.79% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 | 99.20% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.62% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.46% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.90% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.56% | 95.93% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.84% | 83.82% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.55% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.38% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.90% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.89% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.96% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.46% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.95% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 84.63% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.92% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.74% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.52% | 95.56% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.53% | 94.78% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.44% | 98.59% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.06% | 91.76% |
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 | 163093455 |
| LOTUS | LTS0207292 |
| wikiData | Q105312545 |