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17H-18,7a,10-(Epoxyethanylylidene)-2H-pyrano(2',3':4,5)benzofuro(3,2-e)(2)benzoxacycloundecin-8,15,20-trione, 2-(3,4-dihydroxyphenyl)-3,4,18,18a-tetrahydro-3,5,9,11,12,13-hexahydroxy-17-(5,8,9,11-tetrahydro-1,2,3,8,13,14,15-hexahydroxy-5,11-dioxo-7H-dibenzo(g,i)(1,5)dioxacycloundecin-7-yl)-

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 8630220c-2037-46ad-9c24-7fe80a984902
Taxonomy Phenylpropanoids and polyketides > Tannins > Complex tannins
IUPAC Name 9-(3,4-dihydroxyphenyl)-15-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
SMILES (Canonical)
SMILES (Isomeric)
InChI InChI=1S/C48H34O26/c49-15-2-1-10(3-17(15)51)38-21(55)4-11-16(50)8-23-27(39(11)70-38)29-41-42(73-46(67)14-7-20(54)33(59)36(62)26(14)28-30(47(68)72-41)48(29,74-23)43(64)37(28)63)40-22(56)9-69-44(65)12-5-18(52)31(57)34(60)24(12)25-13(45(66)71-40)6-19(53)32(58)35(25)61/h1-3,5-8,21-22,29-30,38,40-42,49-63H,4,9H2
InChI Key QVQMITBCNKWSNM-UHFFFAOYSA-N
Popularity 3 references in papers

Physical and Chemical Properties

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Molecular Formula C48H34O26
Molecular Weight 1026.80 g/mol
Exact Mass 1026.13383119 g/mol
Topological Polar Surface Area (TPSA) 444.00 Ų
XlogP 1.00

Synonyms

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154561-15-6
17H-18,7a,10-(Epoxyethanylylidene)-2H-pyrano(2',3':4,5)benzofuro(3,2-e)(2)benzoxacycloundecin-8,15,20-trione, 2-(3,4-dihydroxyphenyl)-3,4,18,18a-tetrahydro-3,5,9,11,12,13-hexahydroxy-17-(5,8,9,11-tetrahydro-1,2,3,8,13,14,15-hexahydroxy-5,11-dioxo-7H-dibenzo(g,i)(1,5)dioxacycloundecin-7-yl)-
9-(3,4-dihydroxyphenyl)-15-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo[12.12.3.01,13.03,12.06,11.018,23.024,27]nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
9-(3,4-dihydroxyphenyl)-15-(3,4,5,11,17,18,19-heptahydroxy-8,14-dioxo-9,13-dioxatricyclo(13.4.0.02,7)nonadeca-1(19),2,4,6,15,17-hexaen-10-yl)-5,8,20,21,22,25-hexahydroxy-2,10,16,29-tetraoxaheptacyclo(12.12.3.01,13.03,12.06,11.018,23.024,27)nonacosa-3(12),4,6(11),18,20,22,24-heptaene-17,26,28-trione
RefChem:908262
17H-18,7a,10-(Epoxyethanylylidene)-2H-pyrano02',3':4,5-benzofuro03,2-e-02-benzoxacycloundecin-8,15,20-trione, 2-(3,4-dihydroxyphenyl)-3,4,18,18a-tetrahydro-3,5,9,11,12,13-hexahydroxy-17-(5,8,9,11-tetrahydro-1,2,3,8,13,14,15-hexahydroxy-5,11-dioxo-7H-dibenz)
SCHEMBL30190073
(3,4-dihydroxyphenyl)-[heptahydroxy(dioxo)[?]yl]-hexahydroxy-[?]trione
17H-18,7a,10-(Epoxyethanylylidene)-2h-pyrano[2',3':4,5]benzofuro[3,2-e][2]benzoxacycloundecin-8,15,20-trione,2-(3,4-dihydroxyphenyl)-3,4,18,18a-tetrahydro-3,5,9,11,12,13-hexahydroxy-17-(5,8,9,11-tetrahydro-1,2,3,8,13,14,15-hexahydroxy-5,11-dioxo-7H-dibenzo[g,i][1,5]dioxacycloundecin-7-yl)- (9ci)

2D Structure

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2D Structure of 17H-18,7a,10-(Epoxyethanylylidene)-2H-pyrano(2',3':4,5)benzofuro(3,2-e)(2)benzoxacycloundecin-8,15,20-trione, 2-(3,4-dihydroxyphenyl)-3,4,18,18a-tetrahydro-3,5,9,11,12,13-hexahydroxy-17-(5,8,9,11-tetrahydro-1,2,3,8,13,14,15-hexahydroxy-5,11-dioxo-7H-dibenzo(g,i)(1,5)dioxacycloundecin-7-yl)-

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 99.91% 91.11%
CHEMBL1951 P21397 Monoamine oxidase A 99.08% 91.49%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 96.31% 94.45%
CHEMBL2581 P07339 Cathepsin D 95.35% 98.95%
CHEMBL3137262 O60341 LSD1/CoREST complex 93.15% 97.09%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 93.10% 85.14%
CHEMBL3038477 P67870 Casein kinase II alpha/beta 91.80% 99.23%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 91.28% 96.09%
CHEMBL1806 P11388 DNA topoisomerase II alpha 90.89% 89.00%
CHEMBL2094127 P06493 Cyclin-dependent kinase 1/cyclin B 90.74% 96.00%
CHEMBL5697 Q9GZT9 Egl nine homolog 1 90.71% 93.40%
CHEMBL1860 P10827 Thyroid hormone receptor alpha 90.30% 99.15%
CHEMBL4208 P20618 Proteasome component C5 90.00% 90.00%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 89.98% 95.56%
CHEMBL5608 Q16288 NT-3 growth factor receptor 88.13% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 88.08% 86.33%
CHEMBL1994 P08235 Mineralocorticoid receptor 84.54% 100.00%
CHEMBL2553 Q15418 Ribosomal protein S6 kinase alpha 1 84.39% 85.11%
CHEMBL3194 P02766 Transthyretin 84.33% 90.71%
CHEMBL3038469 P24941 CDK2/Cyclin A 83.63% 91.38%
CHEMBL4530 P00488 Coagulation factor XIII 83.16% 96.00%
CHEMBL2635 P51452 Dual specificity protein phosphatase 3 82.75% 94.00%
CHEMBL3401 O75469 Pregnane X receptor 81.19% 94.73%

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.
Camellia japonica

Cross-Links

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PubChem 16132254
LOTUS LTS0060681
wikiData Q104402917