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[5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-chromen-3-yl] 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 a00f9fc6-f8cc-4d56-8b12-fbbfdc773a6c
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name [5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-chromen-3-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C(=C3C4=C(C(=C(C=C4C5C(CC6=C(C=C(C=C6O5)O)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)O)O)O)O)O)O)O
InChI InChI=1S/C37H30O18/c38-12-3-18(40)14-7-24(46)35(53-25(14)5-12)16-8-22(44)31(48)33(50)28(16)29-17(9-23(45)32(49)34(29)51)36-27(10-15-19(41)4-13(39)6-26(15)54-36)55-37(52)11-1-20(42)30(47)21(43)2-11/h1-6,8-9,24,27,35-36,38-51H,7,10H2
InChI Key CTVAVEOYQKVFFY-UHFFFAOYSA-N
Popularity 1 reference in papers

Physical and Chemical Properties

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Molecular Formula C37H30O18
Molecular Weight 762.60 g/mol
Exact Mass 762.14321410 g/mol
Topological Polar Surface Area (TPSA) 328.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 3.47
H-Bond Acceptor 18
H-Bond Donor 14
Rotatable Bonds 5

Synonyms

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NCGC00095923-01

2D Structure

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2D Structure of [5,7-dihydroxy-2-[3,4,5-trihydroxy-2-[2,3,4-trihydroxy-6-(3,5,7-trihydroxy-3,4-dihydro-2H-chromen-2-yl)phenyl]phenyl]-3,4-dihydro-2H-chromen-3-yl] 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 + 0.8367 83.67%
Caco-2 - 0.9116 91.16%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.5726 57.26%
OATP2B1 inhibitior + 0.5746 57.46%
OATP1B1 inhibitior - 0.7737 77.37%
OATP1B3 inhibitior - 0.5698 56.98%
MATE1 inhibitior - 0.8000 80.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior + 0.8532 85.32%
P-glycoprotein inhibitior + 0.7031 70.31%
P-glycoprotein substrate - 0.7126 71.26%
CYP3A4 substrate + 0.6466 64.66%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7048 70.48%
CYP3A4 inhibition - 0.8309 83.09%
CYP2C9 inhibition - 0.9429 94.29%
CYP2C19 inhibition - 0.9118 91.18%
CYP2D6 inhibition - 0.9417 94.17%
CYP1A2 inhibition - 0.9403 94.03%
CYP2C8 inhibition + 0.7183 71.83%
CYP inhibitory promiscuity - 0.9256 92.56%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 1.0000 100.00%
Carcinogenicity (trinary) Non-required 0.6306 63.06%
Eye corrosion - 0.9914 99.14%
Eye irritation - 0.8659 86.59%
Skin irritation - 0.6568 65.68%
Skin corrosion - 0.9547 95.47%
Ames mutagenesis + 0.5300 53.00%
Human Ether-a-go-go-Related Gene inhibition + 0.8734 87.34%
Micronuclear + 0.8759 87.59%
Hepatotoxicity + 0.6125 61.25%
skin sensitisation - 0.8377 83.77%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.8556 85.56%
Mitochondrial toxicity + 0.7125 71.25%
Nephrotoxicity - 0.7035 70.35%
Acute Oral Toxicity (c) IV 0.4212 42.12%
Estrogen receptor binding + 0.8043 80.43%
Androgen receptor binding + 0.8105 81.05%
Thyroid receptor binding + 0.5469 54.69%
Glucocorticoid receptor binding - 0.4735 47.35%
Aromatase binding - 0.5820 58.20%
PPAR gamma + 0.6839 68.39%
Honey bee toxicity - 0.8041 80.41%
Biodegradation - 0.8000 80.00%
Crustacea aquatic toxicity + 0.5550 55.50%
Fish aquatic toxicity + 0.8606 86.06%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 177.8 nM
 Potency
 via Super-PRED
CHEMBL1075138 Q9NUW8 Tyrosyl-DNA phosphodiesterase 1 141.3 nM
 Potency
 via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 94.92% 95.64%
CHEMBL3194 P02766 Transthyretin 93.82% 90.71%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 92.90% 96.09%
CHEMBL2581 P07339 Cathepsin D 92.21% 98.95%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.66% 83.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 90.24% 86.33%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.60% 89.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.87% 99.23%
CHEMBL4302 P08183 P-glycoprotein 1 87.53% 92.98%
CHEMBL2535 P11166 Glucose transporter 86.58% 98.75%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 86.52% 96.37%
CHEMBL3137262 O60341 LSD1/CoREST complex 85.84% 97.09%
CHEMBL3060 Q9Y345 Glycine transporter 2 85.80% 99.17%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 85.48% 97.53%
CHEMBL4208 P20618 Proteasome component C5 84.52% 90.00%
CHEMBL1951 P21397 Monoamine oxidase A 82.88% 91.49%
CHEMBL2056 P21728 Dopamine D1 receptor 81.91% 91.00%
CHEMBL217 P14416 Dopamine D2 receptor 81.13% 95.62%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 80.41% 96.00%

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.
Camellia sinensis

Cross-Links

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PubChem 5152866
LOTUS LTS0088928
wikiData Q104970080