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[11-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(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-12-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 bc820372-43bd-4efc-9d09-7d41b6a47f29
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [11-[3,5-dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(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-12-yl] 3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)OC(=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)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C48H34O30/c49-18-1-12(2-19(50)31(18)59)42(66)74-38-26(57)7-15(8-27(38)58)43(67)76-40-39-28(11-72-46(70)16-9-24(55)34(62)36(64)29(16)30-17(47(71)75-39)10-25(56)35(63)37(30)65)73-48(78-45(69)14-5-22(53)33(61)23(54)6-14)41(40)77-44(68)13-3-20(51)32(60)21(52)4-13/h1-10,28,39-41,48-65H,11H2
InChI Key OPDLCHSGTJIADG-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H34O30
Molecular Weight 1090.80 g/mol
Exact Mass 1090.11348966 g/mol
Topological Polar Surface Area (TPSA) 511.00 Ų
XlogP 3.10
Atomic LogP (AlogP) 2.30
H-Bond Acceptor 30
H-Bond Donor 17
Rotatable Bonds 8

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [11-[3,5-Dihydroxy-4-(3,4,5-trihydroxybenzoyl)oxybenzoyl]oxy-3,4,5,21,22,23-hexahydroxy-8,18-dioxo-13-(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-12-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 + 0.6260 62.60%
Caco-2 - 0.8714 87.14%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability - 0.5714 57.14%
Subcellular localzation Mitochondria 0.6215 62.15%
OATP2B1 inhibitior - 0.7109 71.09%
OATP1B1 inhibitior - 0.3276 32.76%
OATP1B3 inhibitior + 0.9124 91.24%
MATE1 inhibitior + 0.5800 58.00%
OCT2 inhibitior - 0.7750 77.50%
BSEP inhibitior + 0.6856 68.56%
P-glycoprotein inhibitior + 0.7468 74.68%
P-glycoprotein substrate - 0.6886 68.86%
CYP3A4 substrate + 0.6240 62.40%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.8442 84.42%
CYP3A4 inhibition - 0.8556 85.56%
CYP2C9 inhibition - 0.8626 86.26%
CYP2C19 inhibition - 0.8499 84.99%
CYP2D6 inhibition - 0.9371 93.71%
CYP1A2 inhibition - 0.8350 83.50%
CYP2C8 inhibition + 0.6475 64.75%
CYP inhibitory promiscuity - 0.9047 90.47%
UGT catelyzed + 0.6000 60.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6996 69.96%
Eye corrosion - 0.9906 99.06%
Eye irritation - 0.8871 88.71%
Skin irritation - 0.7725 77.25%
Skin corrosion - 0.9531 95.31%
Ames mutagenesis - 0.5700 57.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3662 36.62%
Micronuclear + 0.7933 79.33%
Hepatotoxicity - 0.6750 67.50%
skin sensitisation - 0.8273 82.73%
Respiratory toxicity + 0.6222 62.22%
Reproductive toxicity + 0.7111 71.11%
Mitochondrial toxicity + 0.5750 57.50%
Nephrotoxicity - 0.8572 85.72%
Acute Oral Toxicity (c) III 0.5277 52.77%
Estrogen receptor binding + 0.7564 75.64%
Androgen receptor binding + 0.7375 73.75%
Thyroid receptor binding + 0.5217 52.17%
Glucocorticoid receptor binding - 0.4675 46.75%
Aromatase binding + 0.5649 56.49%
PPAR gamma + 0.7126 71.26%
Honey bee toxicity - 0.7880 78.80%
Biodegradation - 0.9000 90.00%
Crustacea aquatic toxicity + 0.5100 51.00%
Fish aquatic toxicity + 0.8919 89.19%

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 98.86% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.23% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 92.55% 89.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.68% 86.33%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.16% 94.00%
CHEMBL1951 P21397 Monoamine oxidase A 87.93% 91.49%
CHEMBL3060 Q9Y345 Glycine transporter 2 86.77% 99.17%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.71% 99.15%
CHEMBL4208 P20618 Proteasome component C5 86.44% 90.00%
CHEMBL2581 P07339 Cathepsin D 85.97% 98.95%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.58% 99.23%
CHEMBL245 P20309 Muscarinic acetylcholine receptor M3 84.07% 97.53%
CHEMBL3194 P02766 Transthyretin 84.00% 90.71%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 83.37% 96.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 83.34% 95.56%
CHEMBL3137262 O60341 LSD1/CoREST complex 82.64% 97.09%
CHEMBL3401 O75469 Pregnane X receptor 80.60% 94.73%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.38% 92.62%
CHEMBL5608 Q16288 NT-3 growth factor receptor 80.29% 95.89%

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.
Melaleuca leucadendra

Cross-Links

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PubChem 162885878
LOTUS LTS0080228
wikiData Q105195995