18-Hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid
| Internal ID | abe6a566-5f77-44da-9b47-e6fd486b7b75 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid acids |
| IUPAC Name | 18-hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H25NO4/c1-22-9-8-20(26)23(12-25,21(27)28)19(22)7-6-13-10-18-15(11-16(13)22)14-4-2-3-5-17(14)24-18/h2-5,10-11,19-20,24-26H,6-9,12H2,1H3,(H,27,28) |
| InChI Key | OLMKVWKEEMDZBW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H25NO4 |
| Molecular Weight | 379.40 g/mol |
| Exact Mass | 379.17835828 g/mol |
| Topological Polar Surface Area (TPSA) | 93.60 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 18-Hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid](https://plantaedb.com/storage/docs/compounds/2023/11/da46cb80-8574-11ee-aae8-43fba2c61ced.jpg "2D Structure of 18-Hydroxy-17-(hydroxymethyl)-21-methyl-10-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12-hexaene-17-carboxylic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9880 | 98.80% |
| Caco-2 | - | 0.6202 | 62.02% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6112 | 61.12% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8553 | 85.53% |
| OATP1B3 inhibitior | + | 0.9417 | 94.17% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7567 | 75.67% |
| BSEP inhibitior | + | 0.9598 | 95.98% |
| P-glycoprotein inhibitior | - | 0.6300 | 63.00% |
| P-glycoprotein substrate | - | 0.5854 | 58.54% |
| CYP3A4 substrate | + | 0.6773 | 67.73% |
| CYP2C9 substrate | - | 0.8125 | 81.25% |
| CYP2D6 substrate | - | 0.8151 | 81.51% |
| CYP3A4 inhibition | - | 0.6877 | 68.77% |
| CYP2C9 inhibition | - | 0.8610 | 86.10% |
| CYP2C19 inhibition | - | 0.8009 | 80.09% |
| CYP2D6 inhibition | - | 0.9226 | 92.26% |
| CYP1A2 inhibition | - | 0.6683 | 66.83% |
| CYP2C8 inhibition | + | 0.6185 | 61.85% |
| CYP inhibitory promiscuity | - | 0.7022 | 70.22% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6405 | 64.05% |
| Eye corrosion | - | 0.9946 | 99.46% |
| Eye irritation | - | 0.9757 | 97.57% |
| Skin irritation | - | 0.7372 | 73.72% |
| Skin corrosion | - | 0.9442 | 94.42% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7995 | 79.95% |
| Micronuclear | - | 0.6300 | 63.00% |
| Hepatotoxicity | - | 0.7041 | 70.41% |
| skin sensitisation | - | 0.8924 | 89.24% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.9375 | 93.75% |
| Nephrotoxicity | - | 0.8349 | 83.49% |
| Acute Oral Toxicity (c) | III | 0.6967 | 69.67% |
| Estrogen receptor binding | + | 0.8948 | 89.48% |
| Androgen receptor binding | + | 0.6722 | 67.22% |
| Thyroid receptor binding | + | 0.6868 | 68.68% |
| Glucocorticoid receptor binding | + | 0.7631 | 76.31% |
| Aromatase binding | + | 0.7855 | 78.55% |
| PPAR gamma | + | 0.7304 | 73.04% |
| Honey bee toxicity | - | 0.8706 | 87.06% |
| Biodegradation | - | 0.9750 | 97.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9445 | 94.45% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.43% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.60% | 96.09% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 96.69% | 93.99% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.53% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.44% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.22% | 94.62% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.68% | 91.49% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.10% | 89.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.56% | 100.00% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 86.00% | 91.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.73% | 99.23% |
| CHEMBL5028 | O14672 | ADAM10 | 85.18% | 97.50% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.71% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.78% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.86% | 95.89% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 80.33% | 94.75% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.29% | 92.94% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 80.06% | 94.08% |
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 | 75150038 |
| LOTUS | LTS0172613 |
| wikiData | Q104193486 |