Eucaglobulin

Details

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Internal ID 0389e22e-1c15-4264-8966-3c0f3df1a07c
Taxonomy Lipids and lipid-like molecules > Saccharolipids
IUPAC Name [3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
SMILES (Isomeric) CC(C)(C1CCC(=CC1)C(=O)OCC2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)O)O)O
InChI InChI=1S/C23H30O12/c1-23(2,32)12-5-3-10(4-6-12)20(30)33-9-15-17(27)18(28)19(29)22(34-15)35-21(31)11-7-13(24)16(26)14(25)8-11/h3,7-8,12,15,17-19,22,24-29,32H,4-6,9H2,1-2H3
InChI Key GMBUWWLCKJYTTG-UHFFFAOYSA-N
Popularity 7 references in papers

Physical and Chemical Properties

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Molecular Formula C23H30O12
Molecular Weight 498.50 g/mol
Exact Mass 498.17372639 g/mol
Topological Polar Surface Area (TPSA) 203.00 Ų
XlogP 0.00
Atomic LogP (AlogP) -0.19
H-Bond Acceptor 12
H-Bond Donor 7
Rotatable Bonds 6

Synonyms

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CHEBI:180782
[3,4,5-trihydroxy-6-[[4-(2-hydroxypropan-2-yl)cyclohexene-1-carbonyl]oxymethyl]oxan-2-yl] 3,4,5-trihydroxybenzoate

2D Structure

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2D Structure of Eucaglobulin

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7664 76.64%
Caco-2 - 0.8803 88.03%
Blood Brain Barrier - 0.6750 67.50%
Human oral bioavailability - 0.6429 64.29%
Subcellular localzation Mitochondria 0.9060 90.60%
OATP2B1 inhibitior - 0.8583 85.83%
OATP1B1 inhibitior + 0.7283 72.83%
OATP1B3 inhibitior + 0.8541 85.41%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.5846 58.46%
BSEP inhibitior - 0.8987 89.87%
P-glycoprotein inhibitior - 0.5547 55.47%
P-glycoprotein substrate - 0.7537 75.37%
CYP3A4 substrate + 0.6330 63.30%
CYP2C9 substrate - 0.5858 58.58%
CYP2D6 substrate - 0.8646 86.46%
CYP3A4 inhibition - 0.8875 88.75%
CYP2C9 inhibition - 0.5434 54.34%
CYP2C19 inhibition - 0.5649 56.49%
CYP2D6 inhibition - 0.8491 84.91%
CYP1A2 inhibition + 0.5677 56.77%
CYP2C8 inhibition + 0.7037 70.37%
CYP inhibitory promiscuity - 0.7973 79.73%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7526 75.26%
Eye corrosion - 0.9909 99.09%
Eye irritation - 0.9209 92.09%
Skin irritation - 0.7646 76.46%
Skin corrosion - 0.9491 94.91%
Ames mutagenesis - 0.7600 76.00%
Human Ether-a-go-go-Related Gene inhibition - 0.4335 43.35%
Micronuclear - 0.7500 75.00%
Hepatotoxicity - 0.6375 63.75%
skin sensitisation - 0.7864 78.64%
Respiratory toxicity + 0.5778 57.78%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.5125 51.25%
Nephrotoxicity - 0.9703 97.03%
Acute Oral Toxicity (c) III 0.5612 56.12%
Estrogen receptor binding + 0.7188 71.88%
Androgen receptor binding + 0.5648 56.48%
Thyroid receptor binding + 0.5562 55.62%
Glucocorticoid receptor binding - 0.4657 46.57%
Aromatase binding + 0.5798 57.98%
PPAR gamma + 0.5979 59.79%
Honey bee toxicity - 0.8891 88.91%
Biodegradation - 0.6250 62.50%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.9946 99.46%

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 99.55% 91.11%
CHEMBL2581 P07339 Cathepsin D 95.41% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 94.25% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.43% 96.09%
CHEMBL5255 O00206 Toll-like receptor 4 90.82% 92.50%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.79% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.21% 89.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.22% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.03% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.81% 95.64%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 88.37% 83.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.03% 95.89%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.82% 97.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 87.43% 89.34%
CHEMBL253 P34972 Cannabinoid CB2 receptor 86.75% 97.25%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.56% 100.00%
CHEMBL2781 P19634 Sodium/hydrogen exchanger 1 83.38% 90.24%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 83.09% 92.62%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 82.93% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 82.31% 95.89%
CHEMBL2111367 P27986 PI3-kinase p110-alpha/p85-alpha 82.27% 94.33%
CHEMBL1873 P00750 Tissue-type plasminogen activator 81.95% 93.33%
CHEMBL3194 P02766 Transthyretin 81.57% 90.71%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 80.72% 95.17%
CHEMBL1951 P21397 Monoamine oxidase A 80.32% 91.49%

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.
Eucalyptus globulus

Cross-Links

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PubChem 85173339
LOTUS LTS0249305
wikiData Q105011632