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Estrone glucuronide

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

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Internal ID e2804a9a-a728-4c05-ae16-dba306180fb0
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates
IUPAC Name (2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
SMILES (Canonical) CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)OC5C(C(C(C(O5)C(=O)O)O)O)O
SMILES (Isomeric) C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O
InChI InChI=1S/C24H30O8/c1-24-9-8-14-13-5-3-12(10-11(13)2-4-15(14)16(24)6-7-17(24)25)31-23-20(28)18(26)19(27)21(32-23)22(29)30/h3,5,10,14-16,18-21,23,26-28H,2,4,6-9H2,1H3,(H,29,30)/t14-,15-,16+,18+,19+,20-,21+,23-,24+/m1/s1
InChI Key FJAZVHYPASAQKM-JBAURARKSA-N
Popularity 225 references in papers

Physical and Chemical Properties

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Molecular Formula C24H30O8
Molecular Weight 446.50 g/mol
Exact Mass 446.19406791 g/mol
Topological Polar Surface Area (TPSA) 134.00 Ų
XlogP 1.60
Atomic LogP (AlogP) 1.38
H-Bond Acceptor 7
H-Bond Donor 4
Rotatable Bonds 3

Synonyms

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2479-90-5
Estrone 3-glucuronide
Estrone-3-glucuronide
ESTRONE BETA-D-GLUCURONIDE
933Q277TO2
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[(8R,9S,13S,14S)-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl]oxy]oxane-2-carboxylic acid
3-hydroxy-estra-1,3,5(10)-trien-17-one 3-D-glucuronide
Estrone-3-glucosiduronate
.beta.-D-Glucopyranosiduronic acid, 17-oxoestra-1,3,5(10)-trien-3-yl
Estrone b-D-glucuronide
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Estrone glucuronide

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8732 87.32%
Caco-2 - 0.8723 87.23%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.6286 62.86%
Subcellular localzation Mitochondria 0.7554 75.54%
OATP2B1 inhibitior - 1.0000 100.00%
OATP1B1 inhibitior + 0.9449 94.49%
OATP1B3 inhibitior + 0.9558 95.58%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior - 0.9028 90.28%
P-glycoprotein inhibitior - 0.6859 68.59%
P-glycoprotein substrate - 0.9051 90.51%
CYP3A4 substrate + 0.7010 70.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8692 86.92%
CYP3A4 inhibition - 0.8551 85.51%
CYP2C9 inhibition - 0.9363 93.63%
CYP2C19 inhibition - 0.8415 84.15%
CYP2D6 inhibition - 0.9420 94.20%
CYP1A2 inhibition - 0.5182 51.82%
CYP2C8 inhibition + 0.8662 86.62%
CYP inhibitory promiscuity - 0.9572 95.72%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.6544 65.44%
Eye corrosion - 0.9910 99.10%
Eye irritation - 0.9525 95.25%
Skin irritation - 0.6104 61.04%
Skin corrosion - 0.8854 88.54%
Ames mutagenesis - 0.9300 93.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7282 72.82%
Micronuclear - 0.7700 77.00%
Hepatotoxicity + 0.5625 56.25%
skin sensitisation - 0.8668 86.68%
Respiratory toxicity + 0.9000 90.00%
Reproductive toxicity + 0.8444 84.44%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.8752 87.52%
Acute Oral Toxicity (c) III 0.4808 48.08%
Estrogen receptor binding + 0.7262 72.62%
Androgen receptor binding + 0.7230 72.30%
Thyroid receptor binding - 0.5561 55.61%
Glucocorticoid receptor binding + 0.6837 68.37%
Aromatase binding + 0.6373 63.73%
PPAR gamma - 0.6544 65.44%
Honey bee toxicity - 0.8048 80.48%
Biodegradation - 0.7250 72.50%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9867 98.67%

Targets

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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 98.38% 91.11%
CHEMBL4681 P42330 Aldo-keto-reductase family 1 member C3 95.85% 89.05%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 95.55% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.89% 86.33%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 94.73% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.30% 98.95%
CHEMBL3713062 P10646 Tissue factor pathway inhibitor 90.96% 97.33%
CHEMBL3137262 O60341 LSD1/CoREST complex 90.63% 97.09%
CHEMBL226 P30542 Adenosine A1 receptor 90.02% 95.93%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 89.35% 94.45%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 88.77% 95.89%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.64% 95.89%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 88.63% 99.23%
CHEMBL1994 P08235 Mineralocorticoid receptor 88.57% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 86.83% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 86.30% 90.71%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 82.64% 91.07%
CHEMBL2146302 O94925 Glutaminase kidney isoform, mitochondrial 81.91% 100.00%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 81.66% 85.14%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 81.32% 91.71%
CHEMBL2335 P42785 Lysosomal Pro-X carboxypeptidase 80.27% 100.00%

Plants that contains it

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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

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PubChem 115255
LOTUS LTS0072545
wikiData Q27271553