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[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,4,5-triacetyloxybenzoyl)oxy-4-[(3,4,5-triacetyloxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-triacetyloxybenzoate

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 cb746325-a1d5-48f0-a125-032f98a6561c
Taxonomy Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
IUPAC Name [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,4,5-triacetyloxybenzoyl)oxy-4-[(3,4,5-triacetyloxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-triacetyloxybenzoate
SMILES (Canonical) CC(=O)OC1C(OC(C1(COC(=O)C2=CC(=C(C(=C2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C
SMILES (Isomeric) CC(=O)O[C@@H]1[C@H](O[C@@H]([C@]1(COC(=O)C2=CC(=C(C(=C2)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C3=CC(=C(C(=C3)OC(=O)C)OC(=O)C)OC(=O)C)COC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C49H46O29/c1-20(50)66-34-12-31(13-35(67-21(2)51)41(34)72-26(7)56)45(61)64-18-40-44(75-29(10)59)49(78-30(11)60,19-65-46(62)32-14-36(68-22(3)52)42(73-27(8)57)37(15-32)69-23(4)53)48(76-40)77-47(63)33-16-38(70-24(5)54)43(74-28(9)58)39(17-33)71-25(6)55/h12-17,40,44,48H,18-19H2,1-11H3/t40-,44-,48-,49-/m1/s1
InChI Key HCFGBRHVKODARP-IXWQTHHZSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C49H46O29
Molecular Weight 1098.90 g/mol
Exact Mass 1098.21247543 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 2.20
Atomic LogP (AlogP) 2.84
H-Bond Acceptor 29
H-Bond Donor 0
Rotatable Bonds 19

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3,4,5-triacetyloxybenzoyl)oxy-4-[(3,4,5-triacetyloxybenzoyl)oxymethyl]oxolan-2-yl]methyl 3,4,5-triacetyloxybenzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9715 97.15%
Caco-2 - 0.8500 85.00%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5286 52.86%
Subcellular localzation Mitochondria 0.8510 85.10%
OATP2B1 inhibitior + 0.5787 57.87%
OATP1B1 inhibitior + 0.8167 81.67%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9781 97.81%
P-glycoprotein inhibitior + 0.8131 81.31%
P-glycoprotein substrate - 0.6977 69.77%
CYP3A4 substrate + 0.5930 59.30%
CYP2C9 substrate - 0.5839 58.39%
CYP2D6 substrate - 0.8793 87.93%
CYP3A4 inhibition - 0.6924 69.24%
CYP2C9 inhibition + 0.7362 73.62%
CYP2C19 inhibition + 0.8230 82.30%
CYP2D6 inhibition - 0.9649 96.49%
CYP1A2 inhibition + 0.6462 64.62%
CYP2C8 inhibition + 0.6484 64.84%
CYP inhibitory promiscuity + 0.7750 77.50%
UGT catelyzed - 0.0000 0.00%
Carcinogenicity (binary) - 0.8743 87.43%
Carcinogenicity (trinary) Non-required 0.5273 52.73%
Eye corrosion - 0.9878 98.78%
Eye irritation - 0.8986 89.86%
Skin irritation - 0.8998 89.98%
Skin corrosion - 0.9756 97.56%
Ames mutagenesis - 0.7300 73.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7826 78.26%
Micronuclear - 0.5867 58.67%
Hepatotoxicity - 0.6875 68.75%
skin sensitisation - 0.7152 71.52%
Respiratory toxicity - 0.6222 62.22%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.7051 70.51%
Acute Oral Toxicity (c) III 0.6030 60.30%
Estrogen receptor binding + 0.8090 80.90%
Androgen receptor binding + 0.7160 71.60%
Thyroid receptor binding + 0.5710 57.10%
Glucocorticoid receptor binding + 0.7678 76.78%
Aromatase binding + 0.6933 69.33%
PPAR gamma + 0.7607 76.07%
Honey bee toxicity - 0.7912 79.12%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.7083 70.83%
Fish aquatic toxicity + 0.9866 98.66%

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
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.42% 96.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 92.77% 96.95%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.55% 86.33%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 91.45% 91.11%
CHEMBL3401 O75469 Pregnane X receptor 86.89% 94.73%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 86.32% 94.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 85.60% 97.21%
CHEMBL2581 P07339 Cathepsin D 85.44% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.10% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 84.26% 89.00%
CHEMBL253 P34972 Cannabinoid CB2 receptor 83.76% 97.25%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 83.70% 83.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 83.48% 96.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.61% 91.19%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 81.38% 94.42%
CHEMBL4208 P20618 Proteasome component C5 81.27% 90.00%
CHEMBL5163 Q9NY46 Sodium channel protein type III alpha subunit 80.37% 96.90%

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 162877132
LOTUS LTS0138382
wikiData Q105025661