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2-[5-[3-[2,3-Dihydroxy-6-[[4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]oxycarbonyl-2,3-dihydroxyphenoxy]-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 230a7f7e-98e8-4ba6-80a9-861087933948
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 2-[5-[3-[2,3-dihydroxy-6-[[4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]oxycarbonyl-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoic acid
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C61H48O40/c62-13-33-43(79)49(96-54(85)15-3-22(65)36(72)23(66)4-15)51-60(94-33)100-56(87)18-8-27(70)39(75)31(10-18)93-48-20(58(89)98-51)12-32(42(78)46(48)82)91-29-2-1-21(64)40(76)35(29)59(90)99-52-50(97-55(86)16-5-24(67)37(73)25(68)6-16)44(80)34(14-63)95-61(52)101-57(88)17-7-26(69)38(74)30(9-17)92-47-19(53(83)84)11-28(71)41(77)45(47)81/h1-12,33-34,43-44,49-52,60-82H,13-14H2,(H,83,84)
InChI Key ULJREJAFTFEKCU-UHFFFAOYSA-N
Popularity 2 references in papers

Physical and Chemical Properties

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Molecular Formula C61H48O40
Molecular Weight 1421.00 g/mol
Exact Mass 1420.1721863 g/mol
Topological Polar Surface Area (TPSA) 666.00 Ų
XlogP 3.00
Atomic LogP (AlogP) 1.44
H-Bond Acceptor 39
H-Bond Donor 22
Rotatable Bonds 15

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 2-[5-[3-[2,3-Dihydroxy-6-[[4,5,13,21,22-pentahydroxy-14-(hydroxymethyl)-9,18-dioxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,15,17-tetraoxatetracyclo[17.3.1.03,8.011,16]tricosa-1(23),3,5,7,19,21-hexaen-6-yl]oxy]benzoyl]oxy-5-hydroxy-6-(hydroxymethyl)-4-(3,4,5-trihydroxybenzoyl)oxyoxan-2-yl]oxycarbonyl-2,3-dihydroxyphenoxy]-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 - 0.5492 54.92%
Caco-2 - 0.8571 85.71%
Blood Brain Barrier - 0.7500 75.00%
Human oral bioavailability - 0.6714 67.14%
Subcellular localzation Mitochondria 0.4835 48.35%
OATP2B1 inhibitior - 0.8600 86.00%
OATP1B1 inhibitior + 0.7528 75.28%
OATP1B3 inhibitior + 0.9398 93.98%
MATE1 inhibitior - 0.6800 68.00%
OCT2 inhibitior - 0.7000 70.00%
BSEP inhibitior + 0.8796 87.96%
P-glycoprotein inhibitior + 0.7414 74.14%
P-glycoprotein substrate + 0.6568 65.68%
CYP3A4 substrate + 0.6951 69.51%
CYP2C9 substrate - 0.6153 61.53%
CYP2D6 substrate - 0.8661 86.61%
CYP3A4 inhibition - 0.9299 92.99%
CYP2C9 inhibition - 0.9354 93.54%
CYP2C19 inhibition - 0.8447 84.47%
CYP2D6 inhibition - 0.9585 95.85%
CYP1A2 inhibition - 0.9116 91.16%
CYP2C8 inhibition + 0.8611 86.11%
CYP inhibitory promiscuity - 0.9123 91.23%
UGT catelyzed + 0.7000 70.00%
Carcinogenicity (binary) - 0.9800 98.00%
Carcinogenicity (trinary) Non-required 0.7049 70.49%
Eye corrosion - 0.9915 99.15%
Eye irritation - 0.8961 89.61%
Skin irritation - 0.8414 84.14%
Skin corrosion - 0.9642 96.42%
Ames mutagenesis - 0.5723 57.23%
Human Ether-a-go-go-Related Gene inhibition + 0.7426 74.26%
Micronuclear + 0.6233 62.33%
Hepatotoxicity - 0.5468 54.68%
skin sensitisation - 0.8622 86.22%
Respiratory toxicity + 0.7778 77.78%
Reproductive toxicity + 0.6889 68.89%
Mitochondrial toxicity + 0.6500 65.00%
Nephrotoxicity - 0.7871 78.71%
Acute Oral Toxicity (c) IV 0.4182 41.82%
Estrogen receptor binding + 0.6927 69.27%
Androgen receptor binding + 0.7074 70.74%
Thyroid receptor binding + 0.6159 61.59%
Glucocorticoid receptor binding + 0.6214 62.14%
Aromatase binding + 0.6289 62.89%
PPAR gamma + 0.7492 74.92%
Honey bee toxicity - 0.7093 70.93%
Biodegradation - 0.8500 85.00%
Crustacea aquatic toxicity - 0.7100 71.00%
Fish aquatic toxicity + 0.8051 80.51%

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 99.20% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 98.26% 91.11%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 97.64% 83.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 96.81% 99.15%
CHEMBL3194 P02766 Transthyretin 95.76% 90.71%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 95.49% 83.57%
CHEMBL3060 Q9Y345 Glycine transporter 2 94.23% 99.17%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 93.09% 94.00%
CHEMBL1293249 Q13887 Kruppel-like factor 5 92.45% 86.33%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.91% 94.42%
CHEMBL1811 P34995 Prostanoid EP1 receptor 91.59% 95.71%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 90.84% 99.23%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 90.09% 95.50%
CHEMBL2581 P07339 Cathepsin D 90.04% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.21% 95.56%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 86.90% 95.78%
CHEMBL3401 O75469 Pregnane X receptor 85.93% 94.73%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 84.41% 96.09%
CHEMBL2216739 Q92523 Carnitine O-palmitoyltransferase 1, muscle isoform 82.56% 88.33%
CHEMBL1293294 P51151 Ras-related protein Rab-9A 82.43% 87.67%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 81.41% 89.34%
CHEMBL1806 P11388 DNA topoisomerase II alpha 80.09% 89.00%

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 aphylla

Cross-Links

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PubChem 163012165
LOTUS LTS0154273
wikiData Q105275169