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2-[[3,4,5,12,13,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid

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 091bcbff-3c65-42bd-92e9-2cc8047fd8c0
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[[3,4,5,12,13,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C34H26O23/c35-11-1-7(2-12(36)19(11)39)31(49)57-29-26(46)34(52)55-16-6-53-32(50)9-5-15(54-27-10(30(47)48)4-14(38)21(41)25(27)45)22(42)24(44)18(9)17-8(33(51)56-28(16)29)3-13(37)20(40)23(17)43/h1-5,16,26,28-29,34-46,52H,6H2,(H,47,48)
InChI Key ADCIJDUFYSHFRG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H26O23
Molecular Weight 802.60 g/mol
Exact Mass 802.08648707 g/mol
Topological Polar Surface Area (TPSA) 398.00 Ų
XlogP 0.40
Atomic LogP (AlogP) 0.61
H-Bond Acceptor 22
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[[3,4,5,12,13,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-21-yl]oxy]-3,4,5-trihydroxybenzoic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption - 0.5957 59.57%
Caco-2 - 0.8915 89.15%
Blood Brain Barrier - 0.7250 72.50%
Human oral bioavailability - 0.5143 51.43%
Subcellular localzation Mitochondria 0.6016 60.16%
OATP2B1 inhibitior - 0.5708 57.08%
OATP1B1 inhibitior + 0.7384 73.84%
OATP1B3 inhibitior + 0.9573 95.73%
MATE1 inhibitior - 0.7200 72.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8067 80.67%
P-glycoprotein inhibitior + 0.6990 69.90%
P-glycoprotein substrate - 0.5952 59.52%
CYP3A4 substrate + 0.6239 62.39%
CYP2C9 substrate - 0.7967 79.67%
CYP2D6 substrate - 0.8652 86.52%
CYP3A4 inhibition - 0.8634 86.34%
CYP2C9 inhibition - 0.7954 79.54%
CYP2C19 inhibition - 0.8542 85.42%
CYP2D6 inhibition - 0.9031 90.31%
CYP1A2 inhibition - 0.8422 84.22%
CYP2C8 inhibition + 0.7340 73.40%
CYP inhibitory promiscuity - 0.8960 89.60%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6794 67.94%
Eye corrosion - 0.9919 99.19%
Eye irritation - 0.8794 87.94%
Skin irritation - 0.7833 78.33%
Skin corrosion - 0.9534 95.34%
Ames mutagenesis - 0.6100 61.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3630 36.30%
Micronuclear + 0.7633 76.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8663 86.63%
Respiratory toxicity + 0.7667 76.67%
Reproductive toxicity + 0.7556 75.56%
Mitochondrial toxicity + 0.6375 63.75%
Nephrotoxicity - 0.7237 72.37%
Acute Oral Toxicity (c) III 0.4838 48.38%
Estrogen receptor binding + 0.7395 73.95%
Androgen receptor binding + 0.6890 68.90%
Thyroid receptor binding - 0.5162 51.62%
Glucocorticoid receptor binding - 0.4891 48.91%
Aromatase binding + 0.5290 52.90%
PPAR gamma + 0.6746 67.46%
Honey bee toxicity - 0.7657 76.57%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7300 73.00%
Fish aquatic toxicity + 0.8948 89.48%

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
CHEMBL1951 P21397 Monoamine oxidase A 98.40% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 97.58% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.68% 83.00%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 94.64% 83.57%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 94.45% 94.42%
CHEMBL3194 P02766 Transthyretin 93.21% 90.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.72% 99.23%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 91.64% 99.15%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 91.53% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 90.66% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.44% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 90.32% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.24% 95.56%
CHEMBL230 P35354 Cyclooxygenase-2 88.68% 89.63%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 87.95% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 87.08% 95.50%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 85.95% 96.21%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 84.51% 97.21%
CHEMBL1806 P11388 DNA topoisomerase II alpha 82.88% 89.00%
CHEMBL4208 P20618 Proteasome component C5 82.59% 90.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 82.18% 95.78%
CHEMBL2581 P07339 Cathepsin D 82.17% 98.95%
CHEMBL1811 P34995 Prostanoid EP1 receptor 81.66% 95.71%
CHEMBL340 P08684 Cytochrome P450 3A4 81.62% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.70% 95.89%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 80.29% 93.00%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 80.28% 97.53%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 80.05% 95.64%

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.
Coriaria japonica

Cross-Links

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PubChem 14558406
LOTUS LTS0039268
wikiData Q104909474