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[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-acetyloxybenzoyl)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 4e8b9a5d-595b-47d6-bc46-ff42f0cfff06
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-(4-acetyloxybenzoyl)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)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)COC(=O)C4=CC(=C(C(=C4)OC(=O)C)OC(=O)C)OC(=O)C
InChI InChI=1S/C45H42O25/c1-20(46)60-32-12-10-29(11-13-32)43(57)69-44-45(70-28(9)54,19-59-42(56)31-16-35(63-23(4)49)39(66-26(7)52)36(17-31)64-24(5)50)40(67-27(8)53)37(68-44)18-58-41(55)30-14-33(61-21(2)47)38(65-25(6)51)34(15-30)62-22(3)48/h10-17,37,40,44H,18-19H2,1-9H3/t37-,40-,44-,45-/m1/s1
InChI Key DLHWDBKIQMWRFP-LWZJHRKMSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C45H42O25
Molecular Weight 982.80 g/mol
Exact Mass 982.20151682 g/mol
Topological Polar Surface Area (TPSA) 325.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 2.99
H-Bond Acceptor 25
H-Bond Donor 0
Rotatable Bonds 17

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-(4-acetyloxybenzoyl)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 - 0.8490 84.90%
Blood Brain Barrier + 0.7250 72.50%
Human oral bioavailability - 0.5857 58.57%
Subcellular localzation Mitochondria 0.8510 85.10%
OATP2B1 inhibitior + 0.5778 57.78%
OATP1B1 inhibitior + 0.8480 84.80%
OATP1B3 inhibitior + 0.9286 92.86%
MATE1 inhibitior - 0.7000 70.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.9549 95.49%
P-glycoprotein inhibitior + 0.8260 82.60%
P-glycoprotein substrate - 0.6297 62.97%
CYP3A4 substrate + 0.6349 63.49%
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 + 0.8038 80.38%
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 - 0.8997 89.97%
Skin irritation - 0.8998 89.98%
Skin corrosion - 0.9756 97.56%
Ames mutagenesis - 0.7400 74.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8104 81.04%
Micronuclear - 0.5867 58.67%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.7152 71.52%
Respiratory toxicity - 0.5778 57.78%
Reproductive toxicity - 0.5444 54.44%
Mitochondrial toxicity - 0.8250 82.50%
Nephrotoxicity - 0.6488 64.88%
Acute Oral Toxicity (c) III 0.6030 60.30%
Estrogen receptor binding + 0.8208 82.08%
Androgen receptor binding + 0.7825 78.25%
Thyroid receptor binding + 0.5823 58.23%
Glucocorticoid receptor binding + 0.7768 77.68%
Aromatase binding + 0.6850 68.50%
PPAR gamma + 0.7653 76.53%
Honey bee toxicity - 0.7812 78.12%
Biodegradation - 0.8750 87.50%
Crustacea aquatic toxicity - 0.7000 70.00%
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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.98% 91.11%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 95.62% 96.09%
CHEMBL1293249 Q13887 Kruppel-like factor 5 95.30% 86.33%
CHEMBL4208 P20618 Proteasome component C5 92.66% 90.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.79% 94.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 89.85% 96.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 88.75% 99.17%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 88.40% 95.17%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 87.27% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 86.92% 94.73%
CHEMBL2581 P07339 Cathepsin D 86.91% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 86.60% 83.00%
CHEMBL4481 P35228 Nitric oxide synthase, inducible 85.78% 94.80%
CHEMBL3137262 O60341 LSD1/CoREST complex 84.31% 97.09%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 83.63% 94.42%
CHEMBL2243 O00519 Anandamide amidohydrolase 83.45% 97.53%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.91% 89.00%
CHEMBL340 P08684 Cytochrome P450 3A4 81.22% 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 162942723
LOTUS LTS0029509
wikiData Q104984310