(1S,2S,4aS,10aS)-2-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
| Internal ID | 912fa65f-b170-4de9-87a5-34c3fc38d10b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Hydroxysteroids |
| IUPAC Name | (1S,2S,4aS,10aS)-2-hydroxy-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C20H28O3/c1-12(2)13-5-7-15-14(11-13)6-8-16-19(15,3)10-9-17(21)20(16,4)18(22)23/h5,7,11-12,16-17,21H,6,8-10H2,1-4H3,(H,22,23)/t16-,17-,19+,20-/m0/s1 |
| InChI Key | XHXDJPZUZLERBR-XEYPJELSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C20H28O3 |
| Molecular Weight | 316.40 g/mol |
| Exact Mass | 316.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 4.80 |
| Atomic LogP (AlogP) | 3.88 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9932 | 99.32% |
| Caco-2 | + | 0.7293 | 72.93% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.8330 | 83.30% |
| OATP2B1 inhibitior | - | 0.8611 | 86.11% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.9349 | 93.49% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.6276 | 62.76% |
| P-glycoprotein inhibitior | - | 0.8634 | 86.34% |
| P-glycoprotein substrate | - | 0.6245 | 62.45% |
| CYP3A4 substrate | + | 0.5690 | 56.90% |
| CYP2C9 substrate | - | 0.6667 | 66.67% |
| CYP2D6 substrate | - | 0.8058 | 80.58% |
| CYP3A4 inhibition | - | 0.8245 | 82.45% |
| CYP2C9 inhibition | - | 0.6108 | 61.08% |
| CYP2C19 inhibition | - | 0.8554 | 85.54% |
| CYP2D6 inhibition | - | 0.9482 | 94.82% |
| CYP1A2 inhibition | - | 0.5769 | 57.69% |
| CYP2C8 inhibition | - | 0.8014 | 80.14% |
| CYP inhibitory promiscuity | - | 0.9510 | 95.10% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.6503 | 65.03% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | + | 0.5268 | 52.68% |
| Skin corrosion | - | 0.9392 | 93.92% |
| Ames mutagenesis | - | 0.8344 | 83.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5462 | 54.62% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.6907 | 69.07% |
| skin sensitisation | - | 0.7652 | 76.52% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.7750 | 77.50% |
| Nephrotoxicity | - | 0.9014 | 90.14% |
| Acute Oral Toxicity (c) | III | 0.5620 | 56.20% |
| Estrogen receptor binding | - | 0.4751 | 47.51% |
| Androgen receptor binding | + | 0.5672 | 56.72% |
| Thyroid receptor binding | + | 0.5998 | 59.98% |
| Glucocorticoid receptor binding | - | 0.5228 | 52.28% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7285 | 72.85% |
| Honey bee toxicity | - | 0.8966 | 89.66% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 97.13% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.03% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.88% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.06% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.74% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.22% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 87.08% | 95.89% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.51% | 91.19% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.59% | 90.17% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.89% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.00% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 82.68% | 97.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.26% | 95.89% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.32% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163062618 |
| LOTUS | LTS0066568 |
| wikiData | Q105328343 |