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(3S,4S)-4-[(Z)-1-carboxy-3-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic 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 8eb4beed-ff7f-45ec-aebf-7f4bc593f7fc
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name (3S,4S)-4-[(Z)-1-carboxy-3-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid
SMILES (Canonical) C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)C(=CC(=O)O)C7C(OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
SMILES (Isomeric) C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)OC6=C(C(=C(C=C6C(=O)O)O)O)O)OC(=O)/C(=C\C(=O)O)/[C@H]7[C@H](OC(=O)C8=CC(=C(C(=C78)O)O)O)C(=O)O
InChI InChI=1S/C48H34O33/c49-15-1-9(2-16(50)27(15)56)43(70)81-48-36(65)40-38(78-47(74)13(7-22(54)55)26-25-11(4-18(52)29(58)33(25)62)45(72)79-39(26)42(68)69)21(77-48)8-75-44(71)10-3-17(51)28(57)32(61)23(10)24-12(46(73)80-40)6-20(31(60)34(24)63)76-37-14(41(66)67)5-19(53)30(59)35(37)64/h1-7,21,26,36,38-40,48-53,56-65H,8H2,(H,54,55)(H,66,67)(H,68,69)/b13-7-/t21-,26-,36-,38-,39+,40-,48+/m1/s1
InChI Key MOXIBUYRLMGMJE-YPWCFRPISA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C48H34O33
Molecular Weight 1138.80 g/mol
Exact Mass 1138.0982335 g/mol
Topological Polar Surface Area (TPSA) 565.00 Ų
XlogP 0.70

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of (3S,4S)-4-[(Z)-1-carboxy-3-[[(1R,19R,21S,22R,23R)-6-(6-carboxy-2,3,4-trihydroxyphenoxy)-7,8,11,12,13,22-hexahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-23-yl]oxy]-3-oxoprop-1-en-2-yl]-5,6,7-trihydroxy-1-oxo-3,4-dihydroisochromene-3-carboxylic acid

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
No predicted properties yet!

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 99.69% 91.49%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.28% 91.11%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 96.58% 96.38%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 96.05% 83.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 92.63% 99.23%
CHEMBL3194 P02766 Transthyretin 92.42% 90.71%
CHEMBL3864 Q06124 Protein-tyrosine phosphatase 2C 91.77% 94.42%
CHEMBL1293249 Q13887 Kruppel-like factor 5 91.62% 86.33%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.42% 99.17%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 90.49% 95.56%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 89.86% 94.00%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 89.48% 99.15%
CHEMBL1806 P11388 DNA topoisomerase II alpha 88.81% 89.00%
CHEMBL5339 Q5NUL3 G-protein coupled receptor 120 88.54% 95.78%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 88.13% 96.00%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 86.77% 95.50%
CHEMBL2288 Q13526 Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 86.73% 91.71%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 85.64% 92.62%
CHEMBL3807 P17706 T-cell protein-tyrosine phosphatase 84.94% 93.00%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 84.89% 89.34%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 84.80% 91.07%
CHEMBL1163125 O60885 Bromodomain-containing protein 4 84.76% 97.31%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 83.79% 96.21%
CHEMBL2581 P07339 Cathepsin D 83.64% 98.95%
CHEMBL3145 P42338 PI3-kinase p110-beta subunit 83.52% 98.75%
CHEMBL3891 P07384 Calpain 1 83.01% 93.04%
CHEMBL340 P08684 Cytochrome P450 3A4 82.85% 91.19%
CHEMBL5608 Q16288 NT-3 growth factor receptor 82.56% 95.89%
CHEMBL4361 Q07820 Induced myeloid leukemia cell differentiation protein Mcl-1 81.92% 95.52%
CHEMBL4208 P20618 Proteasome component C5 81.85% 90.00%
CHEMBL2345 P51812 Ribosomal protein S6 kinase alpha 3 81.58% 95.64%
CHEMBL213 P08588 Beta-1 adrenergic receptor 81.30% 95.56%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.04% 100.00%
CHEMBL4530 P00488 Coagulation factor XIII 81.01% 96.00%
CHEMBL5255 O00206 Toll-like receptor 4 80.99% 92.50%
CHEMBL1293255 P15428 15-hydroxyprostaglandin dehydrogenase [NAD+] 80.15% 83.57%

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.
Mallotus repandus
Phyllanthus amarus

Cross-Links

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PubChem 16170982
LOTUS LTS0088175
wikiData Q104403389