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7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-29-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

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 7dc95bb5-2c52-4344-aab5-fdc6bf2e1c08
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name 7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-29-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione
SMILES (Canonical) C1C(C(OC2=C1C(=CC(=C2C3C4C5C(C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C(=C7O)O)O)C8=C(C3=C(C(=C8O)O)O)C(=O)O4)C(=O)O5)O)O)O)CO)O)O)O)C9=CC(=C(C(=C9)O)O)O)O
SMILES (Isomeric) C1C(C(OC2=C1C(=CC(=C2C3C4C5C(C(OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C(=C7O)O)O)C8=C(C3=C(C(=C8O)O)O)C(=O)O4)C(=O)O5)O)O)O)CO)O)O)O)C9=CC(=C(C(=C9)O)O)O)O
InChI InChI=1S/C42H32O24/c43-6-16-28(52)39-38-23(18-11(45)5-10(44)8-3-15(49)36(64-37(8)18)7-1-12(46)26(50)13(47)2-7)22-25(41(61)65-38)21(32(56)35(59)33(22)57)20-24(42(62)66-39)19(30(54)34(58)31(20)55)17-9(40(60)63-16)4-14(48)27(51)29(17)53/h1-2,4-5,15-16,23,28,36,38-39,43-59H,3,6H2
InChI Key MBFLCNJVIYQYSO-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C42H32O24
Molecular Weight 920.70 g/mol
Exact Mass 920.12835188 g/mol
Topological Polar Surface Area (TPSA) 432.00 Ų
XlogP 1.20

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 7,8,9,12,13,14,17,18,19,25-decahydroxy-24-(hydroxymethyl)-29-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-3,23,26-trioxahexacyclo[13.10.3.12,6.05,10.011,28.016,21]nonacosa-5(10),6,8,11,13,15(28),16,18,20-nonaene-4,22,27-trione

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 99.68% 91.11%
CHEMBL4040 P28482 MAP kinase ERK2 97.54% 83.82%
CHEMBL2581 P07339 Cathepsin D 94.95% 98.95%
CHEMBL1806 P11388 DNA topoisomerase II alpha 94.12% 89.00%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 93.10% 96.09%
CHEMBL3137262 O60341 LSD1/CoREST complex 91.00% 97.09%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.59% 95.56%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.64% 99.15%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 87.95% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 86.64% 94.73%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 85.85% 85.11%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 85.05% 99.23%
CHEMBL5608 Q16288 NT-3 growth factor receptor 84.85% 95.89%
CHEMBL3820 P35557 Hexokinase type IV 83.61% 91.96%
CHEMBL1907600 Q00535 Cyclin-dependent kinase 5/CDK5 activator 1 83.47% 93.03%
CHEMBL3004 P33527 Multidrug resistance-associated protein 1 83.26% 96.37%
CHEMBL1293249 Q13887 Kruppel-like factor 5 83.10% 86.33%
CHEMBL1951 P21397 Monoamine oxidase A 82.49% 91.49%
CHEMBL1994 P08235 Mineralocorticoid receptor 81.96% 100.00%
CHEMBL4685 P14902 Indoleamine 2,3-dioxygenase 81.90% 96.38%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 80.97% 85.14%

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.
Terminalia catappa

Cross-Links

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PubChem 162928722
LOTUS LTS0217005
wikiData Q105160702