[3,4,5,11,20,21,22-Heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate

Details

• Internal ID: e00eaf1c-8ce5-402b-8fec-8c899368d74b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,11,20,21,22-heptahydroxy-8,17-dioxo-13-[(3,4,5-trihydroxybenzoyl)oxymethyl]-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-14-yl] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6OC7=C(C8=C9C(=C7)C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O3)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6OC7=C(C8=C9C(=C7)C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O
• InChI: InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)55)42(64)71-8-22-37(40-41(48(70)73-22)78-44(66)11-4-18(52)29(57)34(62)24(11)23-10(43(65)77-40)3-17(51)28(56)33(23)61)74-47(69)14-6-19(53)30(58)35(63)36(14)72-21-7-13-26-25-12(45(67)76-39(26)32(21)60)5-20(54)31(59)38(25)75-46(13)68/h1-7,22,37,40-41,48-63,70H,8H2
• InChI Key: TWUKDRPOOBPFCC-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₀O₃₀
• Molecular Weight: 1086.70 g/mol
• Exact Mass: 1086.08218953 g/mol
• Topological Polar Surface Area (TPSA): 500.00 Ų
• XlogP: 2.30

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	99.51%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.25%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.62%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.68%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.88%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.82%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.26%	89.00%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.53%	95.64%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.74%	97.21%
CHEMBL3194	P02766	Transthyretin	91.39%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	90.45%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.24%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.46%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.81%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.98%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.90%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.69%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	86.86%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	86.68%	99.15%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.20%	83.57%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	84.20%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.37%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.18%	92.62%
CHEMBL1811	P34995	Prostanoid EP1 receptor	80.01%	95.71%

Plants that contains it

• Medinilla magnifica

Cross-Links

• PubChem: 162937137
• LOTUS: LTS0167954
• wikiData: Q105266124