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CID 74820059

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 6930e18d-f191-4ab8-8f11-130af7200fbc
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name
SMILES (Canonical) C1C2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C(C(O6)CO)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O3)O)O)O)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(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4OC5=CC(=CC(=C5O)O)C(=O)OC6C(C(C(C(O6)CO)O)OC(=O)C7=CC(=C(C(=C7)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O3)O)O)O)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/C68H50O44/c69-12-33-47(88)55(107-59(94)14-1-22(70)39(80)23(71)2-14)57(109-60(95)15-3-24(72)40(81)25(73)4-15)67(104-33)111-61(96)16-5-26(74)41(82)32(6-16)103-53-21(11-31(79)46(87)52(53)93)66(101)112-68-58-56(108-64(99)19-9-29(77)44(85)50(91)37(19)38-20(65(100)110-58)10-30(78)45(86)51(38)92)54-34(105-68)13-102-62(97)17-7-27(75)42(83)48(89)35(17)36-18(63(98)106-54)8-28(76)43(84)49(36)90/h1-11,33-34,47,54-58,67-93H,12-13H2
InChI Key YKLNPEYKZHHXKJ-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C68H50O44
Molecular Weight 1571.10 g/mol
Exact Mass 1570.1674948 g/mol
Topological Polar Surface Area (TPSA) 744.00 Ų
XlogP 3.00

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of CID 74820059

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
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 99.37% 91.11%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 95.02% 96.21%
CHEMBL335 P18031 Protein-tyrosine phosphatase 1B 94.57% 95.17%
CHEMBL220 P22303 Acetylcholinesterase 93.57% 94.45%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 91.83% 94.00%
CHEMBL3060 Q9Y345 Glycine transporter 2 91.78% 99.17%
CHEMBL1951 P21397 Monoamine oxidase A 91.27% 91.49%
CHEMBL3475 P05121 Plasminogen activator inhibitor-1 91.26% 83.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 91.21% 89.00%
CHEMBL4657 Q6V1X1 Dipeptidyl peptidase VIII 91.16% 97.21%
CHEMBL2581 P07339 Cathepsin D 90.08% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 88.91% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 88.38% 95.56%
CHEMBL3194 P02766 Transthyretin 88.36% 90.71%
CHEMBL1293249 Q13887 Kruppel-like factor 5 87.77% 86.33%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 86.58% 99.15%
CHEMBL4793 Q86TI2 Dipeptidyl peptidase IX 86.41% 96.95%
CHEMBL4016 P42262 Glutamate receptor ionotropic, AMPA 2 85.93% 86.92%
CHEMBL5608 Q16288 NT-3 growth factor receptor 85.69% 95.89%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 85.66% 96.09%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 85.30% 89.34%
CHEMBL3401 O75469 Pregnane X receptor 83.53% 94.73%
CHEMBL4581 P52732 Kinesin-like protein 1 83.32% 93.18%
CHEMBL3091268 Q92753 Nuclear receptor ROR-beta 83.12% 95.50%
CHEMBL2373 P21730 C5a anaphylatoxin chemotactic receptor 82.92% 92.62%
CHEMBL5255 O00206 Toll-like receptor 4 81.87% 92.50%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.13% 100.00%
CHEMBL4208 P20618 Proteasome component C5 80.64% 90.00%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 80.47% 99.23%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
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There are no matching plants.

Cross-Links

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PubChem 74820059
LOTUS LTS0049297
wikiData Q105349758