[(10R,11R,12R,13S,15R)-13-[4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

Details

• Internal ID: f2eab446-79f7-4b07-bc4e-a6abfe7ef3b7
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11R,12R,13S,15R)-13-[4-[3-(3,4-dihydroxyphenyl)propanoyl]-3,5-dihydroxyphenoxy]-3,4,5,12,21,22,23-heptahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-11-yl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)O)O)O)O)OC(=O)C=CC5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=CC(=C(C(=C3)O)C(=O)CCC4=CC(=C(C=C4)O)O)O)O)OC(=O)/C=C/C5=CC(=C(C=C5)O)O)OC(=O)C6=CC(=C(C(=C6C7=C(C(=C(C=C7C(=O)O1)O)O)O)O)O)O
• InChI: InChI=1S/C44H36O22/c45-21-5-1-16(9-24(21)48)3-7-23(47)34-26(50)11-18(12-27(34)51)63-44-39(59)41(65-31(54)8-4-17-2-6-22(46)25(49)10-17)40-30(64-44)15-62-42(60)19-13-28(52)35(55)37(57)32(19)33-20(43(61)66-40)14-29(53)36(56)38(33)58/h1-2,4-6,8-14,30,39-41,44-46,48-53,55-59H,3,7,15H2/b8-4+/t30-,39-,40-,41-,44-/m1/s1
• InChI Key: PNAFVANJOMJOEN-BSNZQKROSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₃₆O₂₂
• Molecular Weight: 916.70 g/mol
• Exact Mass: 916.16982277 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 3.90

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	99.79%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.43%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.55%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.21%	95.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.01%	89.00%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	94.52%	91.71%
CHEMBL2581	P07339	Cathepsin D	93.69%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.10%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.91%	95.56%
CHEMBL3194	P02766	Transthyretin	92.62%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.47%	99.17%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	91.99%	96.37%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.85%	99.15%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	91.31%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.16%	95.89%
CHEMBL4208	P20618	Proteasome component C5	91.09%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	91.00%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.73%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.08%	96.09%
CHEMBL3437	Q16853	Amine oxidase, copper containing	88.89%	94.00%
CHEMBL2179	P04062	Beta-glucocerebrosidase	88.81%	85.31%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.55%	96.09%
CHEMBL226	P30542	Adenosine A1 receptor	85.64%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	85.60%	94.73%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	84.06%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.03%	92.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.97%	86.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.32%	97.28%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.31%	91.07%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.77%	95.78%

Plants that contains it

• Balanophora tobiracola

Cross-Links

• PubChem: 11388941
• LOTUS: LTS0123864
• wikiData: Q105211841