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[4-Hydroxy-5-(4-hydroxybenzoyl)oxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

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 27472e0d-7baf-4f49-8e83-e6faaa312410
Taxonomy Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
IUPAC Name [4-hydroxy-5-(4-hydroxybenzoyl)oxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=CC(=CC=C1C(=O)OC2C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)(COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C(=O)OC2C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)(COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI InChI=1S/C34H28O20/c35-17-3-1-13(2-4-17)31(47)54-33-34(49,12-51-30(46)15-7-20(38)26(43)21(39)8-15)28(53-32(48)16-9-22(40)27(44)23(41)10-16)24(52-33)11-50-29(45)14-5-18(36)25(42)19(37)6-14/h1-10,24,28,33,35-44,49H,11-12H2
InChI Key SNMOFYXORHLALC-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H28O20
Molecular Weight 756.60 g/mol
Exact Mass 756.11739328 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 2.00
Atomic LogP (AlogP) 1.30
H-Bond Acceptor 20
H-Bond Donor 11
Rotatable Bonds 10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [4-Hydroxy-5-(4-hydroxybenzoyl)oxy-3-(3,4,5-trihydroxybenzoyl)oxy-4-[(3,4,5-trihydroxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-trihydroxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.5429 54.29%
Caco-2 - 0.8659 86.59%
Blood Brain Barrier + 0.5250 52.50%
Human oral bioavailability - 0.7714 77.14%
Subcellular localzation Mitochondria 0.7591 75.91%
OATP2B1 inhibitior - 0.8522 85.22%
OATP1B1 inhibitior - 0.3479 34.79%
OATP1B3 inhibitior + 0.9032 90.32%
MATE1 inhibitior + 0.5400 54.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior - 0.5671 56.71%
P-glycoprotein inhibitior + 0.7452 74.52%
P-glycoprotein substrate - 0.7374 73.74%
CYP3A4 substrate + 0.5938 59.38%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8474 84.74%
CYP3A4 inhibition - 0.8301 83.01%
CYP2C9 inhibition - 0.7624 76.24%
CYP2C19 inhibition - 0.8010 80.10%
CYP2D6 inhibition - 0.9117 91.17%
CYP1A2 inhibition - 0.8219 82.19%
CYP2C8 inhibition + 0.8419 84.19%
CYP inhibitory promiscuity - 0.7918 79.18%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9200 92.00%
Carcinogenicity (trinary) Non-required 0.5923 59.23%
Eye corrosion - 0.9926 99.26%
Eye irritation - 0.8440 84.40%
Skin irritation - 0.8397 83.97%
Skin corrosion - 0.9492 94.92%
Ames mutagenesis - 0.7200 72.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7405 74.05%
Micronuclear + 0.5022 50.22%
Hepatotoxicity - 0.7824 78.24%
skin sensitisation - 0.8072 80.72%
Respiratory toxicity + 0.5222 52.22%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.6000 60.00%
Nephrotoxicity - 0.7720 77.20%
Acute Oral Toxicity (c) III 0.6897 68.97%
Estrogen receptor binding + 0.7956 79.56%
Androgen receptor binding + 0.8098 80.98%
Thyroid receptor binding - 0.5000 50.00%
Glucocorticoid receptor binding + 0.6465 64.65%
Aromatase binding - 0.5196 51.96%
PPAR gamma + 0.7129 71.29%
Honey bee toxicity - 0.8509 85.09%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.6050 60.50%
Fish aquatic toxicity + 0.9596 95.96%

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 98.91% 91.11%
CHEMBL3194 P02766 Transthyretin 95.21% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 93.85% 86.33%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.56% 95.17%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 92.23% 83.00%
CHEMBL1951 P21397 Monoamine oxidase A 92.13% 91.49%
CHEMBL4208 P20618 Proteasome component C5 90.82% 90.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 89.73% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.61% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.33% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.94% 94.00%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 85.65% 94.42%
CHEMBL2996 Q05655 Protein kinase C delta 85.56% 97.79%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 85.48% 96.95%
CHEMBL3401 O75469 Pregnane X receptor 85.48% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.36% 97.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 83.40% 89.00%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 83.11% 85.00%
CHEMBL2581 P07339 Cathepsin D 82.86% 98.95%
CHEMBL3891 P07384 Calpain 1 82.57% 93.04%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 82.20% 97.21%
CHEMBL226 P30542 Adenosine A1 receptor 81.48% 95.93%
CHEMBL340 P08684 Cytochrome P450 3A4 81.45% 91.19%

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.
Hamamelis virginiana

Cross-Links

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PubChem 85175321
LOTUS LTS0093985
wikiData Q105256568