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methyl 3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-2-methyl-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl]oxycarbonylphenyl]benzoate

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 91d1b5a1-e71b-4aef-99b1-3a8e336d0d17
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name methyl 3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-2-methyl-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl]oxycarbonylphenyl]benzoate
SMILES (Canonical) CC1C(C(C(C(O1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC)O)O)O)O)O)O
SMILES (Isomeric) C[C@@H]1[C@H]([C@@H]([C@H]([C@H](O1)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)OC)O)O)O)O)O)O
InChI InChI=1S/C35H30O22/c1-9-28(55-34(51)13-8-19(41)25(45)27(47)21(13)20-12(33(50)53-2)7-18(40)24(44)26(20)46)29(56-31(48)10-3-14(36)22(42)15(37)4-10)30(35(52)54-9)57-32(49)11-5-16(38)23(43)17(39)6-11/h3-9,28-30,35-47,52H,1-2H3/t9-,28-,29+,30-,35+/m1/s1
InChI Key CUNISTMEURUJCD-OKKCCEIJSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C35H30O22
Molecular Weight 802.60 g/mol
Exact Mass 802.12287258 g/mol
Topological Polar Surface Area (TPSA) 377.00 Ų
XlogP 1.80
Atomic LogP (AlogP) 1.32
H-Bond Acceptor 22
H-Bond Donor 13
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of methyl 3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-[(2R,3R,4S,5R,6S)-6-hydroxy-2-methyl-4,5-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl]oxycarbonylphenyl]benzoate

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.6165 61.65%
Caco-2 - 0.8562 85.62%
Blood Brain Barrier - 0.8500 85.00%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.7372 73.72%
OATP2B1 inhibitior - 0.5703 57.03%
OATP1B1 inhibitior - 0.4148 41.48%
OATP1B3 inhibitior + 0.9109 91.09%
MATE1 inhibitior - 0.6200 62.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior + 0.8361 83.61%
P-glycoprotein inhibitior + 0.7349 73.49%
P-glycoprotein substrate - 0.7363 73.63%
CYP3A4 substrate + 0.5956 59.56%
CYP2C9 substrate - 0.6032 60.32%
CYP2D6 substrate - 0.8606 86.06%
CYP3A4 inhibition - 0.8201 82.01%
CYP2C9 inhibition - 0.8714 87.14%
CYP2C19 inhibition - 0.8819 88.19%
CYP2D6 inhibition - 0.9294 92.94%
CYP1A2 inhibition - 0.8515 85.15%
CYP2C8 inhibition + 0.5724 57.24%
CYP inhibitory promiscuity - 0.6746 67.46%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9311 93.11%
Carcinogenicity (trinary) Non-required 0.7038 70.38%
Eye corrosion - 0.9852 98.52%
Eye irritation - 0.8932 89.32%
Skin irritation - 0.7675 76.75%
Skin corrosion - 0.9135 91.35%
Ames mutagenesis - 0.6500 65.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7957 79.57%
Micronuclear + 0.8500 85.00%
Hepatotoxicity - 0.5500 55.00%
skin sensitisation - 0.9381 93.81%
Respiratory toxicity + 0.5111 51.11%
Reproductive toxicity + 0.7000 70.00%
Mitochondrial toxicity - 0.5625 56.25%
Nephrotoxicity - 0.7563 75.63%
Acute Oral Toxicity (c) III 0.5539 55.39%
Estrogen receptor binding + 0.7719 77.19%
Androgen receptor binding + 0.6536 65.36%
Thyroid receptor binding + 0.5524 55.24%
Glucocorticoid receptor binding + 0.7002 70.02%
Aromatase binding + 0.5236 52.36%
PPAR gamma + 0.6672 66.72%
Honey bee toxicity - 0.8932 89.32%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9449 94.49%

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 99.01% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.16% 91.49%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 92.06% 94.42%
CHEMBL2581 P07339 Cathepsin D 90.39% 98.95%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.13% 99.17%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 88.64% 96.09%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 88.37% 95.64%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.07% 86.33%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 87.58% 83.00%
CHEMBL3401 O75469 Pregnane X receptor 87.09% 94.73%
CHEMBL4208 P20618 Proteasome component C5 85.87% 90.00%
CHEMBL340 P08684 Cytochrome P450 3A4 85.56% 91.19%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 84.56% 95.17%
CHEMBL3194 P02766 Transthyretin 84.31% 90.71%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 83.32% 96.95%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.96% 94.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 82.15% 99.23%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.26% 89.00%
CHEMBL5845 P23415 Glycine receptor subunit alpha-1 80.88% 90.71%

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.
There are no matching plants.

Cross-Links

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PubChem 162817378
LOTUS LTS0067605
wikiData Q105103268