(3,4,5,11,12,21,22,23-Octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate

Details

• Internal ID: 4345daea-d237-4be8-ba98-4a262fc0fcc4
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3,4,5,11,12,21,22,23-octahydroxy-8,18-dioxo-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(23),2,4,6,19,21-hexaen-13-yl) 2-[5-[[3,4,5,21,22,23-hexahydroxy-8,18-dioxo-11,12-bis[(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-13-yl]oxycarbonyl]-2,3-dihydroxyphenoxy]-3,4,5-trihydroxybenzoate
• InChI: InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(94)109-57-56-34(13-103-63(98)18-8-28(75)43(83)48(88)36(18)38-20(65(100)108-56)10-30(77)45(85)50(38)90)106-68(58(57)110-60(95)15-3-24(71)40(80)25(72)4-15)111-61(96)16-5-26(73)41(81)32(6-16)104-54-21(11-31(78)46(86)51(54)91)66(101)112-67-53(93)52(92)55-33(105-67)12-102-62(97)17-7-27(74)42(82)47(87)35(17)37-19(64(99)107-55)9-29(76)44(84)49(37)89/h1-11,33-34,52-53,55-58,67-93H,12-13H2
• InChI Key: VSUBRWXDIAQTOR-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): 744.00 Ų
• XlogP: 2.40

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	99.00%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.97%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.96%	91.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.53%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.09%	89.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.32%	95.17%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	89.84%	97.21%
CHEMBL3194	P02766	Transthyretin	89.71%	90.71%
CHEMBL2535	P11166	Glucose transporter	89.67%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.61%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.47%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.32%	99.15%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	88.42%	96.21%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.32%	83.57%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.25%	86.33%
CHEMBL2581	P07339	Cathepsin D	87.34%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.16%	95.89%
CHEMBL4208	P20618	Proteasome component C5	86.77%	90.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL3401	O75469	Pregnane X receptor	84.57%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.99%	85.14%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.71%	94.42%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.62%	95.50%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	83.12%	97.53%
CHEMBL4530	P00488	Coagulation factor XIII	82.89%	96.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.59%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.65%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 162886453
• LOTUS: LTS0012223
• wikiData: Q105292512