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[3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(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] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-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 6086cc6f-85fb-44e0-8aeb-8ee3445b1716
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name [3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,13-bis[(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] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5C(C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
SMILES (Isomeric) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)OC4=C(C(=C(C=C4C(=O)OC5C(C6C(COC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O6)O)O)O)O)O)O)OC5OC(=O)C9=CC(=C(C(=C9)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)OC(=O)C2=CC(=C(C(=C2C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
InChI InChI=1S/C82H58O52/c83-28-1-18(2-29(84)49(28)97)71(112)129-67-65-43(16-122-76(117)23-11-37(92)54(102)59(107)45(23)47-25(78(119)127-65)13-39(94)56(104)61(47)109)125-81(69(67)131-73(114)20-5-32(87)51(99)33(88)6-20)134-75(116)22-9-36(91)53(101)42(10-22)124-64-27(15-41(96)58(106)63(64)111)80(121)132-70-68(130-72(113)19-3-30(85)50(98)31(86)4-19)66-44(126-82(70)133-74(115)21-7-34(89)52(100)35(90)8-21)17-123-77(118)24-12-38(93)55(103)60(108)46(24)48-26(79(120)128-66)14-40(95)57(105)62(48)110/h1-15,43-44,65-70,81-111H,16-17H2
InChI Key SIJLXAXQJVALLA-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C82H58O52
Molecular Weight 1875.30 g/mol
Exact Mass 1874.1894121 g/mol
Topological Polar Surface Area (TPSA) 877.00 Ų
XlogP 4.80
Atomic LogP (AlogP) 3.73
H-Bond Acceptor 52
H-Bond Donor 29
Rotatable Bonds 14

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of [3,4,5,21,22,23-Hexahydroxy-8,18-dioxo-11,13-bis[(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] 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-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 + 0.5561 55.61%
Caco-2 - 0.8558 85.58%
Blood Brain Barrier - 0.7750 77.50%
Human oral bioavailability + 0.5143 51.43%
Subcellular localzation Mitochondria 0.5967 59.67%
OATP2B1 inhibitior - 0.8593 85.93%
OATP1B1 inhibitior + 0.7026 70.26%
OATP1B3 inhibitior + 0.9345 93.45%
MATE1 inhibitior + 0.5600 56.00%
OCT2 inhibitior - 0.8000 80.00%
BSEP inhibitior + 0.8844 88.44%
P-glycoprotein inhibitior + 0.7428 74.28%
P-glycoprotein substrate - 0.5878 58.78%
CYP3A4 substrate + 0.6439 64.39%
CYP2C9 substrate - 0.7986 79.86%
CYP2D6 substrate - 0.8498 84.98%
CYP3A4 inhibition - 0.8993 89.93%
CYP2C9 inhibition - 0.8682 86.82%
CYP2C19 inhibition - 0.8049 80.49%
CYP2D6 inhibition - 0.9340 93.40%
CYP1A2 inhibition - 0.8484 84.84%
CYP2C8 inhibition + 0.7684 76.84%
CYP inhibitory promiscuity - 0.8911 89.11%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9900 99.00%
Carcinogenicity (trinary) Non-required 0.6562 65.62%
Eye corrosion - 0.9905 99.05%
Eye irritation - 0.8956 89.56%
Skin irritation - 0.8145 81.45%
Skin corrosion - 0.9507 95.07%
Ames mutagenesis - 0.6200 62.00%
Human Ether-a-go-go-Related Gene inhibition + 0.7371 73.71%
Micronuclear + 0.7833 78.33%
Hepatotoxicity - 0.6625 66.25%
skin sensitisation - 0.8148 81.48%
Respiratory toxicity + 0.6667 66.67%
Reproductive toxicity + 0.6667 66.67%
Mitochondrial toxicity + 0.6250 62.50%
Nephrotoxicity - 0.7779 77.79%
Acute Oral Toxicity (c) III 0.5149 51.49%
Estrogen receptor binding + 0.6779 67.79%
Androgen receptor binding + 0.7423 74.23%
Thyroid receptor binding + 0.6322 63.22%
Glucocorticoid receptor binding + 0.6381 63.81%
Aromatase binding + 0.6483 64.83%
PPAR gamma + 0.7445 74.45%
Honey bee toxicity - 0.8159 81.59%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.6200 62.00%
Fish aquatic toxicity + 0.8766 87.66%

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 98.57% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 96.78% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 95.25% 83.00%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 93.82% 95.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.36% 94.00%
CHEMBL3194 P02766 Transthyretin 90.14% 90.71%
CHEMBL1806 P11388 DNA topoisomerase II alpha 89.96% 89.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.74% 99.15%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.61% 95.56%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 89.58% 97.21%
CHEMBL1293249 Q13887 Kruppel-like factor 5 89.31% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 89.10% 99.17%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 89.00% 96.21%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 87.12% 94.42%
CHEMBL4208 P20618 Proteasome component C5 86.93% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 86.71% 99.23%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 86.67% 83.57%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.49% 95.89%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 84.45% 95.50%
CHEMBL2535 P11166 Glucose transporter 82.96% 98.75%
CHEMBL4530 P00488 Coagulation factor XIII 82.89% 96.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 82.45% 96.00%
CHEMBL2581 P07339 Cathepsin D 82.29% 98.95%
CHEMBL3401 O75469 Pregnane X receptor 81.99% 94.73%
CHEMBL3137262 O60341 LSD1/CoREST complex 81.81% 97.09%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 80.70% 96.95%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 80.65% 92.62%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 80.54% 89.34%
CHEMBL1899 P46098 Serotonin 3a (5-HT3a) receptor 80.34% 100.00%

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.
Tamarix parviflora

Cross-Links

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PubChem 163007941
LOTUS LTS0146645
wikiData Q105253794