galloyl(-3)[galloyl(-4)]Hex-O-EtPh(4-OH)

Details

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Internal ID 357d9f42-a1c8-4fd4-871b-d81b8eb90a15
Taxonomy Phenylpropanoids and polyketides > Tannins
IUPAC Name [5-hydroxy-2-(hydroxymethyl)-6-[2-(4-hydroxyphenyl)ethoxy]-4-(3,4,5-trihydroxybenzoyl)oxyoxan-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1CCOC2C(C(C(C(O2)CO)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)O)O
InChI InChI=1S/C28H28O15/c29-11-20-24(42-26(38)13-7-16(31)21(35)17(32)8-13)25(43-27(39)14-9-18(33)22(36)19(34)10-14)23(37)28(41-20)40-6-5-12-1-3-15(30)4-2-12/h1-4,7-10,20,23-25,28-37H,5-6,11H2
InChI Key SJYKSDLIAYJPDM-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C28H28O15
Molecular Weight 604.50 g/mol
Exact Mass 604.14282018 g/mol
Topological Polar Surface Area (TPSA) 253.00 Ų
XlogP 1.30
Atomic LogP (AlogP) 0.71
H-Bond Acceptor 15
H-Bond Donor 9
Rotatable Bonds 9

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of galloyl(-3)[galloyl(-4)]Hex-O-EtPh(4-OH)

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.8681 86.81%
Caco-2 - 0.8898 88.98%
Blood Brain Barrier - 0.6000 60.00%
Human oral bioavailability - 0.7571 75.71%
Subcellular localzation Mitochondria 0.7374 73.74%
OATP2B1 inhibitior - 0.7051 70.51%
OATP1B1 inhibitior - 0.3400 34.00%
OATP1B3 inhibitior + 0.8932 89.32%
MATE1 inhibitior - 0.7800 78.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.6063 60.63%
P-glycoprotein inhibitior + 0.6459 64.59%
P-glycoprotein substrate - 0.7803 78.03%
CYP3A4 substrate + 0.6022 60.22%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8393 83.93%
CYP3A4 inhibition - 0.8420 84.20%
CYP2C9 inhibition + 0.5251 52.51%
CYP2C19 inhibition - 0.8214 82.14%
CYP2D6 inhibition - 0.9239 92.39%
CYP1A2 inhibition - 0.8902 89.02%
CYP2C8 inhibition + 0.7632 76.32%
CYP inhibitory promiscuity - 0.8091 80.91%
UGT catelyzed - 0.7000 70.00%
Carcinogenicity (binary) - 0.9100 91.00%
Carcinogenicity (trinary) Non-required 0.7235 72.35%
Eye corrosion - 0.9911 99.11%
Eye irritation - 0.8736 87.36%
Skin irritation - 0.8626 86.26%
Skin corrosion - 0.9608 96.08%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8239 82.39%
Micronuclear - 0.6067 60.67%
Hepatotoxicity - 0.8000 80.00%
skin sensitisation - 0.8660 86.60%
Respiratory toxicity - 0.5000 50.00%
Reproductive toxicity + 0.5222 52.22%
Mitochondrial toxicity - 0.5375 53.75%
Nephrotoxicity - 0.9159 91.59%
Acute Oral Toxicity (c) III 0.7097 70.97%
Estrogen receptor binding + 0.7651 76.51%
Androgen receptor binding + 0.7623 76.23%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.5450 54.50%
Aromatase binding - 0.5370 53.70%
PPAR gamma + 0.6249 62.49%
Honey bee toxicity - 0.7632 76.32%
Biodegradation - 0.7750 77.50%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.7138 71.38%

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 98.94% 91.11%
CHEMBL3194 P02766 Transthyretin 96.02% 90.71%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.81% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.41% 96.09%
CHEMBL2581 P07339 Cathepsin D 93.20% 98.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.28% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.92% 86.33%
CHEMBL3437 Q16853 Amine oxidase, copper containing 89.85% 94.00%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 89.52% 86.92%
CHEMBL3401 O75469 Pregnane X receptor 88.40% 94.73%
CHEMBL2035 P08912 Muscarinic acetylcholine receptor M5 88.29% 94.62%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 87.51% 85.00%
CHEMBL5608 Q16288 NT-3 growth factor receptor 86.01% 95.89%
CHEMBL1806 P11388 DNA topoisomerase II alpha 85.50% 89.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 85.20% 95.89%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 84.71% 96.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.69% 97.09%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 81.03% 97.53%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 80.81% 91.71%
CHEMBL5939 Q9NZ08 Endoplasmic reticulum aminopeptidase 1 80.80% 100.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.38% 95.64%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 80.13% 83.00%

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.
Pelargonium reniforme

Cross-Links

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PubChem 163045847
LOTUS LTS0151082
wikiData Q105172857