[(10R,11R,13R,14R,15S)-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-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)benzoate

Details

• Internal ID: 85bc0219-6a70-4212-ad36-824a9c64cee5
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11R,13R,14R,15S)-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-(6,7,13,14-tetrahydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4(16),5,7,11,13-hexaen-5-yl)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(=C6C7=C(C(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@@H]2[C@H]([C@H]3[C@H]([C@@H](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(=C6C7=C(C(=C8C9=C7C(=O)OC1=C9C(=CC(=C1O)O)C(=O)O8)O)O)O)O)O
• InChI: InChI=1S/C48H30O30/c49-13-1-8(2-14(50)27(13)55)42(65)72-7-19-37(40-41(48(71)73-19)78-45(68)10-4-16(52)29(57)33(61)21(10)20-9(44(67)77-40)3-15(51)28(56)32(20)60)74-43(66)11-5-17(53)30(58)34(62)22(11)24-26-25-23-12(46(69)75-39(25)36(64)35(24)63)6-18(54)31(59)38(23)76-47(26)70/h1-6,19,37,40-41,48-64,71H,7H2/t19-,37-,40+,41-,48-/m1/s1
• InChI Key: GUFQOTZNNCMJKO-RDXUJZFSSA-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): 511.00 Ų
• XlogP: 2.00

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	99.27%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.94%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	98.23%	95.17%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	97.24%	89.34%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.39%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.20%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.35%	89.00%
CHEMBL2581	P07339	Cathepsin D	92.28%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	91.73%	95.64%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	90.63%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	89.41%	94.42%
CHEMBL3401	O75469	Pregnane X receptor	88.37%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.66%	99.17%
CHEMBL3194	P02766	Transthyretin	87.60%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.88%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.88%	96.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.05%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.95%	97.21%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.51%	99.15%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.34%	97.09%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.31%	100.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.29%	95.71%

Plants that contains it

• Terminalia catappa
• Terminalia chebula
• Terminalia macroptera

Cross-Links

• PubChem: 101589226
• LOTUS: LTS0252517
• wikiData: Q104397096