(10R,13S,16S,17R)-16-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 200e4f07-960d-444f-ae8d-f107d36288c8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Dihydroxy bile acids, alcohols and derivatives |
| IUPAC Name | (10R,13S,16S,17R)-16-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-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/C27H44O3/c1-16(2)6-9-23(29)17(3)25-24(30)15-22-20-8-7-18-14-19(28)10-12-26(18,4)21(20)11-13-27(22,25)5/h14,16-17,20-25,29-30H,6-13,15H2,1-5H3/t17-,20?,21?,22?,23-,24+,25+,26+,27+/m1/s1 |
| InChI Key | MXVADBXVPOEEOT-JKZRSBDYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H44O3 |
| Molecular Weight | 416.60 g/mol |
| Exact Mass | 416.32904526 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.54 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of (10R,13S,16S,17R)-16-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-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/f87bbec0-8773-11ee-974e-21cfbcb1f74d.jpg "2D Structure of (10R,13S,16S,17R)-16-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-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 | + | 0.4892 | 48.92% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8135 | 81.35% |
| OATP2B1 inhibitior | - | 0.7294 | 72.94% |
| OATP1B1 inhibitior | + | 0.9249 | 92.49% |
| OATP1B3 inhibitior | + | 0.9722 | 97.22% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | + | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.8670 | 86.70% |
| P-glycoprotein inhibitior | - | 0.4416 | 44.16% |
| P-glycoprotein substrate | - | 0.5516 | 55.16% |
| CYP3A4 substrate | + | 0.7325 | 73.25% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8236 | 82.36% |
| CYP2C9 inhibition | - | 0.9113 | 91.13% |
| CYP2C19 inhibition | - | 0.8978 | 89.78% |
| CYP2D6 inhibition | - | 0.9559 | 95.59% |
| CYP1A2 inhibition | - | 0.9518 | 95.18% |
| CYP2C8 inhibition | - | 0.8386 | 83.86% |
| CYP inhibitory promiscuity | - | 0.6729 | 67.29% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5931 | 59.31% |
| Eye corrosion | - | 0.9956 | 99.56% |
| Eye irritation | - | 0.9781 | 97.81% |
| Skin irritation | + | 0.6366 | 63.66% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.8437 | 84.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6157 | 61.57% |
| Micronuclear | - | 0.9000 | 90.00% |
| Hepatotoxicity | - | 0.5259 | 52.59% |
| skin sensitisation | - | 0.5707 | 57.07% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.9716 | 97.16% |
| Acute Oral Toxicity (c) | III | 0.6716 | 67.16% |
| Estrogen receptor binding | + | 0.7301 | 73.01% |
| Androgen receptor binding | + | 0.8432 | 84.32% |
| Thyroid receptor binding | + | 0.7552 | 75.52% |
| Glucocorticoid receptor binding | + | 0.8716 | 87.16% |
| Aromatase binding | + | 0.6423 | 64.23% |
| PPAR gamma | + | 0.5723 | 57.23% |
| Honey bee toxicity | - | 0.8105 | 81.05% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9934 | 99.34% |
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 | 99.28% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 98.48% | 85.14% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.79% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.58% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.11% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.88% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.57% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.77% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.54% | 96.43% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.65% | 82.69% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.30% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.18% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.69% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.83% | 90.71% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 86.66% | 98.59% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.04% | 89.00% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 82.58% | 94.78% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 82.46% | 91.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.16% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.06% | 95.56% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.24% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163015140 |
| LOTUS | LTS0188200 |
| wikiData | Q105174632 |