3-Methylellagic acid 8-(3-acetylrhamnoside)

Details

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Internal ID 46c3e373-fffc-43d7-ac11-e06b072276ed
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [2-[(6,13-dihydroxy-14-methoxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]-3,5-dihydroxy-6-methyloxan-4-yl] acetate
SMILES (Canonical) CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O
SMILES (Isomeric) CC1C(C(C(C(O1)OC2=C(C=C3C4=C2OC(=O)C5=CC(=C(C(=C54)OC3=O)OC)O)O)O)OC(=O)C)O
InChI InChI=1S/C23H20O13/c1-6-14(27)20(33-7(2)24)15(28)23(32-6)36-17-11(26)5-9-13-12-8(22(30)35-19(13)17)4-10(25)16(31-3)18(12)34-21(9)29/h4-6,14-15,20,23,25-28H,1-3H3
InChI Key ULZKIGKDWCAPHH-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C23H20O13
Molecular Weight 504.40 g/mol
Exact Mass 504.09039069 g/mol
Topological Polar Surface Area (TPSA) 188.00 Ų
XlogP 0.70
Atomic LogP (AlogP) 0.69
H-Bond Acceptor 13
H-Bond Donor 4
Rotatable Bonds 4

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 3-Methylellagic acid 8-(3-acetylrhamnoside)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.7757 77.57%
Caco-2 - 0.7851 78.51%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.5465 54.65%
OATP2B1 inhibitior - 0.7015 70.15%
OATP1B1 inhibitior + 0.8950 89.50%
OATP1B3 inhibitior - 0.2211 22.11%
MATE1 inhibitior - 0.8400 84.00%
OCT2 inhibitior - 0.9500 95.00%
BSEP inhibitior - 0.4780 47.80%
P-glycoprotein inhibitior - 0.4523 45.23%
P-glycoprotein substrate - 0.6826 68.26%
CYP3A4 substrate + 0.5833 58.33%
CYP2C9 substrate - 0.8175 81.75%
CYP2D6 substrate - 0.8665 86.65%
CYP3A4 inhibition - 0.8595 85.95%
CYP2C9 inhibition - 0.9520 95.20%
CYP2C19 inhibition - 0.9425 94.25%
CYP2D6 inhibition - 0.8957 89.57%
CYP1A2 inhibition - 0.7201 72.01%
CYP2C8 inhibition - 0.7265 72.65%
CYP inhibitory promiscuity - 0.7664 76.64%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.5082 50.82%
Eye corrosion - 0.9842 98.42%
Eye irritation - 0.8935 89.35%
Skin irritation - 0.7461 74.61%
Skin corrosion - 0.9578 95.78%
Ames mutagenesis + 0.5499 54.99%
Human Ether-a-go-go-Related Gene inhibition - 0.5063 50.63%
Micronuclear + 0.8700 87.00%
Hepatotoxicity - 0.5572 55.72%
skin sensitisation - 0.9268 92.68%
Respiratory toxicity + 0.5333 53.33%
Reproductive toxicity + 0.7778 77.78%
Mitochondrial toxicity + 0.6625 66.25%
Nephrotoxicity - 0.9046 90.46%
Acute Oral Toxicity (c) II 0.4679 46.79%
Estrogen receptor binding + 0.7173 71.73%
Androgen receptor binding + 0.5727 57.27%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.7283 72.83%
Aromatase binding - 0.5794 57.94%
PPAR gamma + 0.5266 52.66%
Honey bee toxicity - 0.7853 78.53%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.5900 59.00%
Fish aquatic toxicity + 0.9153 91.53%

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 99.67% 91.11%
CHEMBL1806 P11388 DNA topoisomerase II alpha 96.08% 89.00%
CHEMBL1951 P21397 Monoamine oxidase A 95.07% 91.49%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 94.94% 94.00%
CHEMBL2581 P07339 Cathepsin D 92.75% 98.95%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 90.34% 85.14%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.90% 95.56%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 88.08% 94.45%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.09% 86.33%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.48% 99.23%
CHEMBL3401 O75469 Pregnane X receptor 85.16% 94.73%
CHEMBL340 P08684 Cytochrome P450 3A4 83.21% 91.19%
CHEMBL3060 Q9Y345 Glycine transporter 2 82.32% 99.17%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 82.04% 94.42%

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 73157206
LOTUS LTS0257873
wikiData Q105275437