[(11R,12S,13R,31R,33S,49R,50S,51R,52R,54S)-4,5,6,18,19,20,23,24,25,38,42,43,44,51,59,60,62-heptadecahydroxy-52-(hydroxymethyl)-9,15,28,35,47,56-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,40,48,53,55-decaoxadecacyclo[55.2.2.236,39.03,8.011,33.013,31.016,21.022,27.041,46.049,54]trihexaconta-1(59),3,5,7,16,18,20,22,24,26,36,38,41,43,45,57,60,62-octadecaen-50-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 6cd81cf8-d57d-4cbd-b23c-c9a4b4304692
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(11R,12S,13R,31R,33S,49R,50S,51R,52R,54S)-4,5,6,18,19,20,23,24,25,38,42,43,44,51,59,60,62-heptadecahydroxy-52-(hydroxymethyl)-9,15,28,35,47,56-hexaoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34,40,48,53,55-decaoxadecacyclo[55.2.2.236,39.03,8.011,33.013,31.016,21.022,27.041,46.049,54]trihexaconta-1(59),3,5,7,16,18,20,22,24,26,36,38,41,43,45,57,60,62-octadecaen-50-yl] 3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C68H50O44/c69-13-35-45(88)55(107-59(93)15-1-23(70)39(82)24(71)2-15)57-67(102-35)111-61(95)17-5-31(78)53(32(79)6-17)105-51-22(12-30(77)44(87)49(51)92)66(100)110-58-56(108-60(94)16-3-25(72)40(83)26(73)4-16)54-36(14-101-63(97)19-9-27(74)41(84)46(89)37(19)38-20(64(98)106-54)10-28(75)42(85)47(38)90)103-68(58)112-62(96)18-7-33(80)52(34(81)8-18)104-50-21(65(99)109-57)11-29(76)43(86)48(50)91/h1-12,35-36,45,54-58,67-92H,13-14H2/t35-,36-,45-,54-,55+,56+,57-,58-,67+,68+/m1/s1
• InChI Key: HSPMYIKGIFAKLV-KJWYDIOWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₈H₅₀O₄₄
• Molecular Weight: 1571.10 g/mol
• Exact Mass: 1570.1674948 g/mol
• Topological Polar Surface Area (TPSA): 733.00 Ų
• XlogP: 3.20

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	99.41%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	96.22%	91.49%
CHEMBL2581	P07339	Cathepsin D	93.11%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.08%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.72%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.17%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.47%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.40%	97.09%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.21%	95.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	86.07%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.74%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.23%	99.23%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.48%	93.40%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.25%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.69%	86.92%
CHEMBL3401	O75469	Pregnane X receptor	82.61%	94.73%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	81.85%	95.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.42%	95.89%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	81.32%	80.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.17%	99.15%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.79%	92.62%
CHEMBL5255	O00206	Toll-like receptor 4	80.66%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162944599
• LOTUS: LTS0206115
• wikiData: Q105033195