[5-Hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate

Details

• Internal ID: 6b12cd9e-d946-465c-be5b-2f3f6b18bfe3
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [5-hydroxy-6-(hydroxymethyl)-2,4-bis[(3,4,5-trihydroxybenzoyl)oxy]oxan-3-yl] 5-[[4,5,18,19,20,23,24,25,38,39-decahydroxy-9,15,28,35-tetraoxo-12-(3,4,5-trihydroxybenzoyl)oxy-2,10,14,29,32,34-hexaoxaheptacyclo[34.3.1.03,8.011,33.013,31.016,21.022,27]tetraconta-1(40),3,5,7,16,18,20,22,24,26,36,38-dodecaen-6-yl]oxy]-2,3,4-trihydroxybenzoate
• InChI: InChI=1S/C68H50O44/c69-13-35-48(88)55(107-59(93)15-1-23(70)40(80)24(71)2-15)57(67(104-35)111-61(95)17-5-27(74)42(82)28(75)6-17)109-65(99)21-11-33(46(86)51(91)39(21)79)102-34-12-22-53(52(92)47(34)87)103-32-8-18(7-29(76)43(32)83)62(96)112-68-58(110-66(22)100)56(108-60(94)16-3-25(72)41(81)26(73)4-16)54-36(105-68)14-101-63(97)19-9-30(77)44(84)49(89)37(19)38-20(64(98)106-54)10-31(78)45(85)50(38)90/h1-12,35-36,48,54-58,67-92H,13-14H2
• InChI Key: GCDFPTJSACKFDA-UHFFFAOYSA-N
• Popularity: 0 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: 3.80

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	99.48%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.65%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.59%	95.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.41%	83.00%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.85%	94.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.19%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.92%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.79%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.51%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.88%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.53%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.19%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.76%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.72%	96.21%
CHEMBL3194	P02766	Transthyretin	88.45%	90.71%
CHEMBL4296	Q15858	Sodium channel protein type IX alpha subunit	88.26%	96.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.92%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.84%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.45%	96.61%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.01%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	85.93%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.11%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.32%	97.31%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	83.68%	93.40%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	83.44%	80.33%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	82.56%	95.78%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.03%	100.00%
CHEMBL5255	O00206	Toll-like receptor 4	81.78%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.12%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162957337
• LOTUS: LTS0083784
• wikiData: Q105006207