2-Hydroxyestrone
| Internal ID | 7da40823-907b-415c-a9c2-c4ee6009fbe8 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives |
| IUPAC Name | (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H22O3/c1-18-7-6-11-12(14(18)4-5-17(18)21)3-2-10-8-15(19)16(20)9-13(10)11/h8-9,11-12,14,19-20H,2-7H2,1H3/t11-,12+,14-,18-/m0/s1 |
| InChI Key | SWINWPBPEKHUOD-JPVZDGGYSA-N |
| Popularity | 576 references in papers |
| Molecular Formula | C18H22O3 |
| Molecular Weight | 286.40 g/mol |
| Exact Mass | 286.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 362-06-1 |
| Catecholestrone |
| 2-Hydroxy Estrone |
| 2,3-Dihydroxyestra-1,3,5(10)-trien-17-one |
| UQS3A06ILY |
| CHEBI:1156 |
| (8R,9S,13S,14S)-2,3-dihydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one |
| 2,3-dihydroxy-estra-1,3,5(10)-trien-17-one |
| Estra-1,3,5(1)-trien-17-one, 2,3-dihydroxy- |
| UNII-UQS3A06ILY |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.6798 | 67.98% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.8597 | 85.97% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9524 | 95.24% |
| OATP1B3 inhibitior | + | 0.9809 | 98.09% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7399 | 73.99% |
| P-glycoprotein inhibitior | - | 0.9344 | 93.44% |
| P-glycoprotein substrate | - | 0.8826 | 88.26% |
| CYP3A4 substrate | + | 0.6294 | 62.94% |
| CYP2C9 substrate | + | 0.5411 | 54.11% |
| CYP2D6 substrate | - | 0.7241 | 72.41% |
| CYP3A4 inhibition | - | 0.8807 | 88.07% |
| CYP2C9 inhibition | - | 0.9253 | 92.53% |
| CYP2C19 inhibition | - | 0.8253 | 82.53% |
| CYP2D6 inhibition | - | 0.9466 | 94.66% |
| CYP1A2 inhibition | + | 0.6060 | 60.60% |
| CYP2C8 inhibition | + | 0.7101 | 71.01% |
| CYP inhibitory promiscuity | - | 0.8876 | 88.76% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.4157 | 41.57% |
| Eye corrosion | - | 0.9910 | 99.10% |
| Eye irritation | - | 0.9258 | 92.58% |
| Skin irritation | + | 0.6052 | 60.52% |
| Skin corrosion | - | 0.8733 | 87.33% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7453 | 74.53% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | - | 0.8899 | 88.99% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.8534 | 85.34% |
| Acute Oral Toxicity (c) | III | 0.6455 | 64.55% |
| Estrogen receptor binding | + | 0.9219 | 92.19% |
| Androgen receptor binding | + | 0.7693 | 76.93% |
| Thyroid receptor binding | + | 0.7580 | 75.80% |
| Glucocorticoid receptor binding | + | 0.9423 | 94.23% |
| Aromatase binding | + | 0.7861 | 78.61% |
| PPAR gamma | - | 0.5113 | 51.13% |
| Honey bee toxicity | - | 0.8325 | 83.25% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 99.00% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.03% | 85.14% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 93.09% | 89.05% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.38% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.87% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.06% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.88% | 95.56% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 88.05% | 92.94% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.97% | 93.40% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 87.85% | 93.04% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 86.69% | 91.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.76% | 97.09% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 85.14% | 95.62% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.70% | 94.75% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 84.70% | 97.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.65% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.81% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.03% | 99.23% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.01% | 86.33% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 80.92% | 95.38% |
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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| PubChem | 440623 |
| LOTUS | LTS0138930 |
| wikiData | Q27105413 |