(10R,11R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 0da31dea-8daa-4f8c-952d-bedc4220623e |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Tetrahydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (10R,11R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-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/C27H44O5/c1-15(14-28)5-8-21(30)16(2)24-22(31)12-20-19-7-6-17-11-18(29)9-10-26(17,3)25(19)23(32)13-27(20,24)4/h11,15-16,19-25,28,30-32H,5-10,12-14H2,1-4H3/t15-,16+,19?,20?,21+,22-,23+,24-,25?,26-,27-/m0/s1 |
| InChI Key | JHLSUTBFCZDHNF-MIKQBGIQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O5 |
| Molecular Weight | 448.60 g/mol |
| Exact Mass | 448.31887450 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.48 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of (10R,11R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-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/2023/11/62120900-8220-11ee-9194-37f0c761de10.jpg "2D Structure of (10R,11R,13S,16S,17R)-17-[(2S,3R,6S)-3,7-dihydroxy-6-methylheptan-2-yl]-11,16-dihydroxy-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 | - | 0.6199 | 61.99% |
| Blood Brain Barrier | + | 0.5385 | 53.85% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7966 | 79.66% |
| OATP2B1 inhibitior | - | 0.5814 | 58.14% |
| OATP1B1 inhibitior | + | 0.9141 | 91.41% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.7042 | 70.42% |
| BSEP inhibitior | + | 0.8332 | 83.32% |
| P-glycoprotein inhibitior | - | 0.5429 | 54.29% |
| P-glycoprotein substrate | + | 0.5815 | 58.15% |
| CYP3A4 substrate | + | 0.7232 | 72.32% |
| 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 | - | 0.6466 | 64.66% |
| CYP inhibitory promiscuity | - | 0.8382 | 83.82% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.6744 | 67.44% |
| Eye corrosion | - | 0.9948 | 99.48% |
| Eye irritation | - | 0.9755 | 97.55% |
| Skin irritation | + | 0.6100 | 61.00% |
| Skin corrosion | - | 0.9679 | 96.79% |
| Ames mutagenesis | - | 0.8893 | 88.93% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4546 | 45.46% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.7196 | 71.96% |
| skin sensitisation | - | 0.8779 | 87.79% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.8780 | 87.80% |
| Acute Oral Toxicity (c) | III | 0.7748 | 77.48% |
| Estrogen receptor binding | + | 0.7338 | 73.38% |
| Androgen receptor binding | + | 0.7930 | 79.30% |
| Thyroid receptor binding | + | 0.7195 | 71.95% |
| Glucocorticoid receptor binding | + | 0.8235 | 82.35% |
| Aromatase binding | + | 0.7236 | 72.36% |
| PPAR gamma | + | 0.5800 | 58.00% |
| Honey bee toxicity | - | 0.8133 | 81.33% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 99.74% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 99.37% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.37% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 97.30% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.15% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.31% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.29% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.24% | 98.95% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 91.07% | 94.78% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.60% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.63% | 82.69% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 88.65% | 98.59% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.26% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.04% | 90.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.58% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.33% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.36% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.18% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.13% | 97.79% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.20% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162817036 |
| LOTUS | LTS0037141 |
| wikiData | Q105128077 |