PlantaeDB Logo
Login Sign-up

2-Methoxyestrone

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 8db36926-0687-48b6-a40e-8090d73c177e
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Estrane steroids > Estrogens and derivatives
IUPAC Name (8R,9S,13S,14S)-3-hydroxy-2-methoxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C19H24O3/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-16(20)17(22-2)10-14(11)12/h9-10,12-13,15,20H,3-8H2,1-2H3/t12-,13+,15-,19-/m0/s1
InChI Key WHEUWNKSCXYKBU-QPWUGHHJSA-N
Popularity 233 references in papers

Physical and Chemical Properties

Top
Molecular Formula C19H24O3
Molecular Weight 300.40 g/mol
Exact Mass 300.17254462 g/mol
Topological Polar Surface Area (TPSA) 46.50 Ų
XlogP 3.10
Atomic LogP (AlogP) 3.83
H-Bond Acceptor 3
H-Bond Donor 1
Rotatable Bonds 1

Synonyms

Top
362-08-3
2-Methoxy Estrone
Estrone, 2-methoxy-
2-Hydroxyestrone 2-methyl ether
3-Hydroxy-2-methoxyestra-1,3,5(10)-trien-17-one
Estra-1,3,5(10)-trien-17-one,3-hydroxy-2-methoxy-
2-Methoxy-17-oxoestra-1,3,5(10)-trien-3-ol
2-Methoxy-3-hydroxyestra-1,3,5(10)-trien-17-one
CHEBI:1189
CHEMBL425194
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

Top
2D Structure of 2-Methoxyestrone

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9971 99.71%
Caco-2 + 0.8124 81.24%
Blood Brain Barrier + 0.6250 62.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8677 86.77%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9452 94.52%
OATP1B3 inhibitior + 0.9663 96.63%
MATE1 inhibitior - 0.9400 94.00%
OCT2 inhibitior - 0.5750 57.50%
BSEP inhibitior + 0.7307 73.07%
P-glycoprotein inhibitior - 0.7993 79.93%
P-glycoprotein substrate - 0.9015 90.15%
CYP3A4 substrate + 0.6720 67.20%
CYP2C9 substrate - 0.6950 69.50%
CYP2D6 substrate + 0.3657 36.57%
CYP3A4 inhibition - 0.7555 75.55%
CYP2C9 inhibition - 0.8837 88.37%
CYP2C19 inhibition - 0.8135 81.35%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition + 0.7612 76.12%
CYP2C8 inhibition + 0.8283 82.83%
CYP inhibitory promiscuity - 0.8624 86.24%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.8220 82.20%
Carcinogenicity (trinary) Non-required 0.4911 49.11%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.9763 97.63%
Skin irritation + 0.5248 52.48%
Skin corrosion - 0.9398 93.98%
Ames mutagenesis - 0.9700 97.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7152 71.52%
Micronuclear - 0.8800 88.00%
Hepatotoxicity + 0.6750 67.50%
skin sensitisation - 0.9388 93.88%
Respiratory toxicity + 0.8667 86.67%
Reproductive toxicity + 0.9889 98.89%
Mitochondrial toxicity + 0.8000 80.00%
Nephrotoxicity - 0.8372 83.72%
Acute Oral Toxicity (c) III 0.4995 49.95%
Estrogen receptor binding + 0.8672 86.72%
Androgen receptor binding + 0.7096 70.96%
Thyroid receptor binding + 0.7780 77.80%
Glucocorticoid receptor binding + 0.9045 90.45%
Aromatase binding + 0.5819 58.19%
PPAR gamma - 0.5393 53.93%
Honey bee toxicity - 0.7791 77.91%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.5549 55.49%
Fish aquatic toxicity + 0.9867 98.67%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL3181 P14061 Estradiol 17-beta-dehydrogenase 1 207 nM
 IC50
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.01% 91.11%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 98.85% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 96.76% 96.09%
CHEMBL241 Q14432 Phosphodiesterase 3A 94.38% 92.94%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 93.02% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 92.21% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.43% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.42% 86.33%
CHEMBL253 P34972 Cannabinoid CB2 receptor 88.18% 97.25%
CHEMBL1937 Q92769 Histone deacetylase 2 87.57% 94.75%
CHEMBL1994 P08235 Mineralocorticoid receptor 87.54% 100.00%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 87.08% 97.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.73% 94.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 86.02% 95.89%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.63% 92.62%
CHEMBL2581 P07339 Cathepsin D 85.63% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.41% 97.09%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.31% 93.03%
CHEMBL3820 P35557 Hexokinase type IV 82.90% 91.96%
CHEMBL217 P14416 Dopamine D2 receptor 82.56% 95.62%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.55% 99.23%
CHEMBL3192 Q9BY41 Histone deacetylase 8 82.37% 93.99%
CHEMBL259 P32245 Melanocortin receptor 4 81.70% 95.38%
CHEMBL4829 O00763 Acetyl-CoA carboxylase 2 81.65% 98.00%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 80.90% 91.07%
CHEMBL2535 P11166 Glucose transporter 80.77% 98.75%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.77% 90.71%
CHEMBL225 P28335 Serotonin 2c (5-HT2c) receptor 80.74% 89.62%

Plants that contains it

Top
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.
There are no matching plants.

Cross-Links

Top
PubChem 440624
LOTUS LTS0219244
wikiData Q27105423