[3,4,5,13,21,22,23-Heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate

Details

• Internal ID: fb533965-433f-48d4-9760-8f24af32f58b
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [3,4,5,13,21,22,23-heptahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-12-yl] 3,4,5-trihydroxy-2-[(6,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-7-yl)oxy]benzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C5C6=C4OC(=O)C7=CC(=C(C(=C76)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3OC4=C(C=C5C6=C4OC(=O)C7=CC(=C(C(=C76)OC5=O)O)O)O)O)O)O)OC(=O)C8=CC(=C(C(=C8)O)O)O)OC(=O)C9=CC(=C(C(=C9C2=C(C(=C(C=C2C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C48H30O30/c49-15-1-9(2-16(50)27(15)56)42(64)77-40-37-22(8-71-43(65)10-3-17(51)28(57)32(61)23(10)24-11(44(66)74-37)4-18(52)29(58)33(24)62)72-48(70)41(40)78-47(69)14-7-19(53)30(59)34(63)35(14)73-36-21(55)6-13-26-25-12(46(68)76-39(26)36)5-20(54)31(60)38(25)75-45(13)67/h1-7,22,37,40-41,48-63,70H,8H2
• InChI Key: AQBKMQLOIPEZHA-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
CHEMBL1951	P21397	Monoamine oxidase A	99.63%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.61%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.49%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.74%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	95.03%	83.57%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	94.66%	89.34%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	92.98%	83.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.30%	89.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.73%	94.42%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.23%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.01%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.76%	96.00%
CHEMBL3194	P02766	Transthyretin	90.44%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.33%	95.56%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	87.66%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.86%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.70%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.28%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.23%	92.62%
CHEMBL2581	P07339	Cathepsin D	85.12%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.47%	99.17%
CHEMBL2535	P11166	Glucose transporter	83.74%	98.75%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.85%	96.21%
CHEMBL4530	P00488	Coagulation factor XIII	82.06%	96.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	81.66%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.28%	96.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.29%	97.09%

Plants that contains it

• Eucalyptus alba

Cross-Links

• PubChem: 162875452
• LOTUS: LTS0094636
• wikiData: Q104916709