CID 139587271
| Internal ID | 7b4fd5af-1b7a-4304-ad5d-5b2578571ca3 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | 2,10a-dihydroxy-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-2,3,4,4b,8,8a,9,10-octahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H30O5/c1-12-13(8-11-21)4-5-15-14(12)6-10-20(25)18(15,2)9-7-16(22)19(20,3)17(23)24/h4-5,8,12,14-16,21-22,25H,6-7,9-11H2,1-3H3,(H,23,24) |
| InChI Key | SIYWUVAANMMTCY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O5 |
| Molecular Weight | 350.40 g/mol |
| Exact Mass | 350.20932405 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 2.12 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.6102 | 61.02% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7662 | 76.62% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8679 | 86.79% |
| OATP1B3 inhibitior | - | 0.3170 | 31.70% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5894 | 58.94% |
| BSEP inhibitior | + | 0.5959 | 59.59% |
| P-glycoprotein inhibitior | - | 0.8696 | 86.96% |
| P-glycoprotein substrate | - | 0.6307 | 63.07% |
| CYP3A4 substrate | + | 0.6262 | 62.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8866 | 88.66% |
| CYP3A4 inhibition | - | 0.8004 | 80.04% |
| CYP2C9 inhibition | - | 0.8780 | 87.80% |
| CYP2C19 inhibition | - | 0.9146 | 91.46% |
| CYP2D6 inhibition | - | 0.9427 | 94.27% |
| CYP1A2 inhibition | - | 0.8866 | 88.66% |
| CYP2C8 inhibition | - | 0.6706 | 67.06% |
| CYP inhibitory promiscuity | - | 0.9051 | 90.51% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6986 | 69.86% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9819 | 98.19% |
| Skin irritation | + | 0.5272 | 52.72% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.6948 | 69.48% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5250 | 52.50% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5041 | 50.41% |
| skin sensitisation | - | 0.8605 | 86.05% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.8342 | 83.42% |
| Acute Oral Toxicity (c) | III | 0.7060 | 70.60% |
| Estrogen receptor binding | + | 0.8471 | 84.71% |
| Androgen receptor binding | + | 0.6611 | 66.11% |
| Thyroid receptor binding | + | 0.6884 | 68.84% |
| Glucocorticoid receptor binding | + | 0.8284 | 82.84% |
| Aromatase binding | + | 0.6609 | 66.09% |
| PPAR gamma | + | 0.5307 | 53.07% |
| Honey bee toxicity | - | 0.9025 | 90.25% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9830 | 98.30% |
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 | 94.81% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.97% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.01% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.18% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.08% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.78% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.81% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.33% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 139587271 |
| LOTUS | LTS0026127 |
| wikiData | Q77561702 |