2-(12-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanoic acid
| Internal ID | 2b0ebed3-db74-4bea-b704-94b625713102 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives > Monohydroxy bile acids, alcohols and derivatives |
| IUPAC Name | 2-(12-hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C22H30O4/c1-12(20(25)26)16-6-7-17-15-5-4-13-10-14(23)8-9-21(13,2)18(15)11-19(24)22(16,17)3/h8-10,12,15-19,24H,4-7,11H2,1-3H3,(H,25,26) |
| InChI Key | GOJFQAWHNZEBKB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C22H30O4 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 74.60 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.60 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-(12-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/dbdc1a40-805b-11ee-a346-f9f83560e437.jpg "2D Structure of 2-(12-Hydroxy-10,13-dimethyl-3-oxo-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)propanoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9886 | 98.86% |
| Caco-2 | + | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8495 | 84.95% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8624 | 86.24% |
| OATP1B3 inhibitior | + | 0.8972 | 89.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | - | 0.5243 | 52.43% |
| P-glycoprotein inhibitior | - | 0.4821 | 48.21% |
| P-glycoprotein substrate | - | 0.7107 | 71.07% |
| CYP3A4 substrate | + | 0.6972 | 69.72% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9092 | 90.92% |
| CYP3A4 inhibition | - | 0.8899 | 88.99% |
| CYP2C9 inhibition | - | 0.9401 | 94.01% |
| CYP2C19 inhibition | - | 0.9746 | 97.46% |
| CYP2D6 inhibition | - | 0.9353 | 93.53% |
| CYP1A2 inhibition | - | 0.8156 | 81.56% |
| CYP2C8 inhibition | - | 0.6021 | 60.21% |
| CYP inhibitory promiscuity | - | 0.9470 | 94.70% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5998 | 59.98% |
| Eye corrosion | - | 0.9947 | 99.47% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | + | 0.7659 | 76.59% |
| Skin corrosion | - | 0.9436 | 94.36% |
| Ames mutagenesis | - | 0.6835 | 68.35% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6600 | 66.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.6964 | 69.64% |
| Respiratory toxicity | + | 0.9111 | 91.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.9134 | 91.34% |
| Acute Oral Toxicity (c) | III | 0.7109 | 71.09% |
| Estrogen receptor binding | + | 0.8569 | 85.69% |
| Androgen receptor binding | + | 0.8397 | 83.97% |
| Thyroid receptor binding | + | 0.7564 | 75.64% |
| Glucocorticoid receptor binding | + | 0.9129 | 91.29% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | - | 0.5494 | 54.94% |
| Honey bee toxicity | - | 0.8658 | 86.58% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9921 | 99.21% |
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 | 96.63% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.88% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.59% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.57% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.00% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.35% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.32% | 98.95% |
| CHEMBL1871 | P10275 | Androgen Receptor | 90.14% | 96.43% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 89.20% | 96.38% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.14% | 97.25% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.61% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.30% | 94.45% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.29% | 93.04% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.09% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 83.61% | 89.00% |
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 | 9841736 |
| LOTUS | LTS0013268 |
| wikiData | Q77278935 |