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[5-Hydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-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 23d79224-13da-4664-8fd1-7b94ceb990a8
Taxonomy Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Hydroxycinnamic acid esters > Hydroxycinnamic acid glycosides
IUPAC Name [5-hydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-2-yl]methyl 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
SMILES (Isomeric) C1=CC(=CC=C1C=CC(=O)OC2C(C(C(C(O2)COC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)O)O
InChI InChI=1S/C36H30O20/c37-18-4-1-14(2-5-18)3-6-26(44)54-36-30(48)32(56-35(51)17-11-23(42)29(47)24(43)12-17)31(55-34(50)16-9-21(40)28(46)22(41)10-16)25(53-36)13-52-33(49)15-7-19(38)27(45)20(39)8-15/h1-12,25,30-32,36-43,45-48H,13H2
InChI Key PPMZVDMMGXUMHL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C36H30O20
Molecular Weight 782.60 g/mol
Exact Mass 782.13304334 g/mol
Topological Polar Surface Area (TPSA) 337.00 Ų
XlogP 2.70
Atomic LogP (AlogP) 1.69
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 [5-Hydroxy-6-[3-(4-hydroxyphenyl)prop-2-enoyloxy]-3,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-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 - 0.4705 47.05%
Caco-2 - 0.8863 88.63%
Blood Brain Barrier - 0.6500 65.00%
Human oral bioavailability - 0.8571 85.71%
Subcellular localzation Mitochondria 0.6565 65.65%
OATP2B1 inhibitior - 0.8450 84.50%
OATP1B1 inhibitior - 0.3684 36.84%
OATP1B3 inhibitior - 0.3314 33.14%
MATE1 inhibitior - 0.6400 64.00%
OCT2 inhibitior - 0.6000 60.00%
BSEP inhibitior + 0.7884 78.84%
P-glycoprotein inhibitior + 0.7408 74.08%
P-glycoprotein substrate - 0.8052 80.52%
CYP3A4 substrate + 0.6100 61.00%
CYP2C9 substrate - 0.6026 60.26%
CYP2D6 substrate - 0.8563 85.63%
CYP3A4 inhibition - 0.7126 71.26%
CYP2C9 inhibition - 0.6948 69.48%
CYP2C19 inhibition - 0.7927 79.27%
CYP2D6 inhibition - 0.9190 91.90%
CYP1A2 inhibition - 0.8935 89.35%
CYP2C8 inhibition + 0.8130 81.30%
CYP inhibitory promiscuity - 0.6511 65.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9400 94.00%
Carcinogenicity (trinary) Non-required 0.7367 73.67%
Eye corrosion - 0.9921 99.21%
Eye irritation - 0.8802 88.02%
Skin irritation - 0.8199 81.99%
Skin corrosion - 0.9497 94.97%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8616 86.16%
Micronuclear + 0.7066 70.66%
Hepatotoxicity - 0.8625 86.25%
skin sensitisation - 0.7015 70.15%
Respiratory toxicity - 0.5556 55.56%
Reproductive toxicity + 0.5889 58.89%
Mitochondrial toxicity - 0.5875 58.75%
Nephrotoxicity - 0.9627 96.27%
Acute Oral Toxicity (c) III 0.7753 77.53%
Estrogen receptor binding + 0.7177 71.77%
Androgen receptor binding + 0.7955 79.55%
Thyroid receptor binding - 0.4902 49.02%
Glucocorticoid receptor binding + 0.5760 57.60%
Aromatase binding - 0.5992 59.92%
PPAR gamma + 0.6684 66.84%
Honey bee toxicity - 0.8278 82.78%
Biodegradation - 0.7500 75.00%
Crustacea aquatic toxicity - 0.5600 56.00%
Fish aquatic toxicity + 0.9590 95.90%

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 99.29% 91.11%
CHEMBL3194 P02766 Transthyretin 97.84% 90.71%
CHEMBL1951 P21397 Monoamine oxidase A 96.46% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.31% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 94.96% 86.33%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 92.90% 95.64%
CHEMBL3060 Q9Y345 Glycine transporter 2 92.77% 99.17%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.44% 89.00%
CHEMBL1075094 Q16236 Nuclear factor erythroid 2-related factor 2 91.10% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 89.65% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.79% 96.09%
CHEMBL4208 P20618 Proteasome component C5 87.48% 90.00%
CHEMBL3137262 O60341 LSD1/CoREST complex 87.33% 97.09%
CHEMBL2563 Q9UQL6 Histone deacetylase 5 86.31% 89.67%
CHEMBL5255 O00206 Toll-like receptor 4 84.78% 92.50%
CHEMBL226 P30542 Adenosine A1 receptor 82.95% 95.93%
CHEMBL5852 Q96P65 Pyroglutamylated RFamide peptide receptor 82.22% 85.00%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 81.93% 96.95%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 81.75% 95.89%
CHEMBL2581 P07339 Cathepsin D 81.35% 98.95%
CHEMBL4630 O14757 Serine/threonine-protein kinase Chk1 80.45% 97.03%

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.
Balanophora fungosa

Cross-Links

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PubChem 75079316
LOTUS LTS0115205
wikiData Q105212972