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14-(3,4,5,11,16,17,18-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-12-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

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 1741cad3-79ae-4666-96b4-25236de7eaf5
Taxonomy Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
IUPAC Name 14-(3,4,5,11,16,17,18-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-12-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione
SMILES (Canonical) C1C(C(OC(=O)C2=C(C(=C(C(=C2)C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
SMILES (Isomeric) C1C(C(OC(=O)C2=C(C(=C(C(=C2)C3=C(C(=C(C=C3C(=O)O1)O)O)O)O)O)O)C4C5C(C6=C(C(=C(C(=C6C(=O)O5)C7=C(C(=C(C=C7C(=O)O4)O)O)O)O)O)O)O)O
InChI InChI=1S/C34H24O22/c35-9-2-6-12(21(42)19(9)40)5-1-8(18(39)26(47)17(5)38)33(51)54-28(11(37)4-53-31(6)49)30-29-25(46)16-15(34(52)55-29)14(23(44)27(48)24(16)45)13-7(32(50)56-30)3-10(36)20(41)22(13)43/h1-3,11,25,28-30,35-48H,4H2
InChI Key SLESUXIYJUZVLL-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

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Molecular Formula C34H24O22
Molecular Weight 784.50 g/mol
Exact Mass 784.07592239 g/mol
Topological Polar Surface Area (TPSA) 388.00 Ų
XlogP 0.10

Synonyms

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There are no found synonyms.

2D Structure

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2D Structure of 14-(3,4,5,11,16,17,18-Heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.3.1.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-12-yl)-2,3,4,7,8,9,19-heptahydroxy-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

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 99.22% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 97.55% 91.49%
CHEMBL1806 P11388 DNA topoisomerase II alpha 93.44% 89.00%
CHEMBL2581 P07339 Cathepsin D 92.73% 98.95%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 91.85% 95.56%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.58% 86.33%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 88.24% 85.14%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 88.24% 99.15%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 87.12% 99.23%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 86.72% 96.00%
CHEMBL1994 P08235 Mineralocorticoid receptor 85.67% 100.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 83.78% 93.40%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 83.75% 94.00%
CHEMBL4530 P00488 Coagulation factor XIII 82.70% 96.00%
CHEMBL3401 O75469 Pregnane X receptor 82.01% 94.73%
CHEMBL5608 Q16288 NT-3 growth factor receptor 81.41% 95.89%
CHEMBL4208 P20618 Proteasome component C5 80.43% 90.00%
CHEMBL3880 P07900 Heat shock protein HSP 90-alpha 80.39% 96.21%
CHEMBL3137262 O60341 LSD1/CoREST complex 80.05% 97.09%

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.
Castanea mollissima

Cross-Links

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PubChem 162938365
LOTUS LTS0138492
wikiData Q105211346