(8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid
| Internal ID | d63c1cae-d17f-487d-8e27-9ed9a45bc888 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H40O4/c1-6-28(33,18(2)3)15-11-19(4)23-9-10-25-22-8-7-20-17-21(30)12-14-27(20,5)24(22)13-16-29(23,25)26(31)32/h7-8,12,14,17,19,22-25,33H,2,6,9-11,13,15-16H2,1,3-5H3,(H,31,32)/t19-,22-,23-,24+,25+,27-,28-,29+/m1/s1 |
| InChI Key | RZICIXRISYIONZ-VOXAHKMMSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H40O4 |
| Molecular Weight | 452.60 g/mol |
| Exact Mass | 452.29265975 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of (8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/a211c4c0-85f2-11ee-8cac-85d39fe89914.jpg "2D Structure of (8R,9S,10S,13S,14S,17R)-17-[(2R,5R)-5-ethyl-5-hydroxy-6-methylhept-6-en-2-yl]-10-methyl-3-oxo-8,9,11,12,14,15,16,17-octahydrocyclopenta[a]phenanthrene-13-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.7028 | 70.28% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7751 | 77.51% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7950 | 79.50% |
| OATP1B3 inhibitior | + | 0.8366 | 83.66% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9757 | 97.57% |
| P-glycoprotein inhibitior | + | 0.6728 | 67.28% |
| P-glycoprotein substrate | + | 0.6326 | 63.26% |
| CYP3A4 substrate | + | 0.7132 | 71.32% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9210 | 92.10% |
| CYP3A4 inhibition | - | 0.6122 | 61.22% |
| CYP2C9 inhibition | - | 0.9348 | 93.48% |
| CYP2C19 inhibition | - | 0.9344 | 93.44% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.9512 | 95.12% |
| CYP2C8 inhibition | + | 0.5516 | 55.16% |
| CYP inhibitory promiscuity | - | 0.8689 | 86.89% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6749 | 67.49% |
| Eye corrosion | - | 0.9951 | 99.51% |
| Eye irritation | - | 0.9722 | 97.22% |
| Skin irritation | + | 0.7447 | 74.47% |
| Skin corrosion | - | 0.9416 | 94.16% |
| Ames mutagenesis | - | 0.6254 | 62.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7091 | 70.91% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | - | 0.5822 | 58.22% |
| skin sensitisation | - | 0.7695 | 76.95% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.7815 | 78.15% |
| Acute Oral Toxicity (c) | III | 0.5289 | 52.89% |
| Estrogen receptor binding | + | 0.8916 | 89.16% |
| Androgen receptor binding | + | 0.8020 | 80.20% |
| Thyroid receptor binding | + | 0.6126 | 61.26% |
| Glucocorticoid receptor binding | + | 0.8632 | 86.32% |
| Aromatase binding | + | 0.7600 | 76.00% |
| PPAR gamma | + | 0.6014 | 60.14% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6118 | 61.18% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.45% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.94% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.88% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.99% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.99% | 97.25% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.82% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.88% | 90.71% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.91% | 85.14% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.61% | 100.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.26% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.20% | 97.09% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.92% | 93.04% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.71% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.08% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.21% | 96.43% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.56% | 91.19% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 82.34% | 96.61% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.32% | 95.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.03% | 99.23% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.23% | 93.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.41% | 95.93% |
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 | 163091822 |
| LOTUS | LTS0160741 |
| wikiData | Q105248396 |