2-Hydroxyestradiol
| Internal ID | 029e3dac-d1a5-4a76-aa06-024e7243e87d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives |
| IUPAC Name | (8R,9S,13S,14S,17S)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-2,3,17-triol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H24O3/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/h8-9,11-12,14,17,19-21H,2-7H2,1H3/t11-,12+,14-,17-,18-/m0/s1 |
| InChI Key | DILDHNKDVHLEQB-XSSYPUMDSA-N |
| Popularity | 760 references in papers |
| Molecular Formula | C18H24O3 |
| Molecular Weight | 288.40 g/mol |
| Exact Mass | 288.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.31 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| 362-05-0 |
| 2-OH-Estradiol |
| 2-hydroxy-17beta-estradiol |
| 2-OH-E2 |
| 2-Hydroxyestradiol-17beta |
| Estra-1,3,5(10)-triene-2,3,17beta-triol |
| (17beta)-Estra-1,3,5(10)-triene-2,3,17-triol |
| AYU2L67YUU |
| CHEBI:28744 |
| NSC-61711 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9962 | 99.62% |
| Caco-2 | + | 0.8035 | 80.35% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.7869 | 78.69% |
| OATP2B1 inhibitior | - | 0.8799 | 87.99% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8580 | 85.80% |
| P-glycoprotein inhibitior | - | 0.9411 | 94.11% |
| P-glycoprotein substrate | - | 0.8935 | 89.35% |
| CYP3A4 substrate | + | 0.7376 | 73.76% |
| CYP2C9 substrate | + | 0.6944 | 69.44% |
| CYP2D6 substrate | + | 0.3784 | 37.84% |
| CYP3A4 inhibition | - | 0.8932 | 89.32% |
| CYP2C9 inhibition | - | 0.9399 | 93.99% |
| CYP2C19 inhibition | - | 0.7086 | 70.86% |
| CYP2D6 inhibition | - | 0.9619 | 96.19% |
| CYP1A2 inhibition | - | 0.6618 | 66.18% |
| CYP2C8 inhibition | + | 0.7915 | 79.15% |
| CYP inhibitory promiscuity | - | 0.9152 | 91.52% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Danger | 0.3846 | 38.46% |
| Eye corrosion | - | 0.9911 | 99.11% |
| Eye irritation | - | 0.9391 | 93.91% |
| Skin irritation | + | 0.5780 | 57.80% |
| Skin corrosion | - | 0.8547 | 85.47% |
| Ames mutagenesis | - | 0.9900 | 99.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7164 | 71.64% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.7426 | 74.26% |
| skin sensitisation | - | 0.8252 | 82.52% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.9435 | 94.35% |
| Acute Oral Toxicity (c) | III | 0.5947 | 59.47% |
| Estrogen receptor binding | + | 0.9358 | 93.58% |
| Androgen receptor binding | + | 0.8099 | 80.99% |
| Thyroid receptor binding | + | 0.7781 | 77.81% |
| Glucocorticoid receptor binding | + | 0.9168 | 91.68% |
| Aromatase binding | + | 0.7559 | 75.59% |
| PPAR gamma | + | 0.5182 | 51.82% |
| Honey bee toxicity | - | 0.8358 | 83.58% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1075189 | P14618 | Pyruvate kinase isozymes M1/M2 |
354.8 nM |
Potency |
via Super-PRED
|
| CHEMBL1075138 | Q9NUW8 | Tyrosyl-DNA phosphodiesterase 1 |
446.7 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 99.18% | 91.11% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 98.49% | 98.35% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.89% | 96.09% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 94.88% | 89.05% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 94.55% | 91.79% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 93.36% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.96% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.04% | 94.45% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 89.22% | 93.40% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.81% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.46% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.81% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.33% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.06% | 95.93% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 84.32% | 90.24% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.74% | 90.71% |
| CHEMBL217 | P14416 | Dopamine D2 receptor | 83.33% | 95.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.33% | 95.89% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 81.88% | 97.33% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 80.57% | 93.18% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.47% | 97.25% |
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 | 247304 |
| LOTUS | LTS0096486 |
| wikiData | Q27096924 |