14-(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)-2,3,4,7,8,9-hexahydroxy-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-13,16-dioxatetracyclo[13.3.1.05,18.06,11]nonadeca-1,3,5(18),6,8,10-hexaene-12,17-dione

Details

• Internal ID: 5e7bbe28-372d-4116-a3c8-90986425235e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Complex tannins
• IUPAC Name: 14-(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)-2,3,4,7,8,9-hexahydroxy-19-[3,5,7-trihydroxy-2-(3,4,5-trihydroxyphenyl)-3,4-dihydro-2H-chromen-8-yl]-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(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
• SMILES (Isomeric): C1C(C(OC2=C1C(=CC(=C2C3C4C(OC(=O)C5=CC(=C(C(=C5C6=C(C3=C(C(=C6O)O)O)C(=O)O4)O)O)O)C7C(COC(=O)C8=CC(=C(C(=C8C9=C(C(=C(C=C9C(=O)O7)O)O)O)O)O)O)O)O)O)C1=CC(=C(C(=C1)O)O)O)O
• InChI: InChI=1S/C49H36O28/c50-14-7-15(51)26(42-10(14)3-21(57)41(74-42)9-1-16(52)31(59)17(53)2-9)29-28-30-27(38(66)40(68)39(28)67)25-13(6-20(56)34(62)37(25)65)48(71)77-45(44(29)76-49(30)72)43-22(58)8-73-46(69)11-4-18(54)32(60)35(63)23(11)24-12(47(70)75-43)5-19(55)33(61)36(24)64/h1-2,4-7,21-22,29,41,43-45,50-68H,3,8H2
• InChI Key: MSAREGRPDNEWOM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₃₆O₂₈
• Molecular Weight: 1072.80 g/mol
• Exact Mass: 1072.13931049 g/mol
• Topological Polar Surface Area (TPSA): 499.00 Ų
• XlogP: 1.80

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

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

Targets

Proven Targets:

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	99.43%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	95.34%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.14%	89.00%
CHEMBL2581	P07339	Cathepsin D	93.85%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.95%	95.56%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.89%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.77%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	88.43%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	88.32%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.88%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.45%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.41%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.42%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.02%	100.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.98%	95.89%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	83.24%	85.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.52%	85.14%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	82.02%	96.37%
CHEMBL4530	P00488	Coagulation factor XIII	81.55%	96.00%
CHEMBL3820	P35557	Hexokinase type IV	80.95%	91.96%
CHEMBL4040	P28482	MAP kinase ERK2	80.35%	83.82%

Plants that contains it

• Platycarya strobilacea

Cross-Links

• PubChem: 162939451
• LOTUS: LTS0129974
• wikiData: Q105171052