[(10R,11S,12R,13S,15R)-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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate

Details

• Internal ID: 49c3a169-fec3-4ca8-a424-935805f1bb56
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S,12R,13S,15R)-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] 3,4,5-trihydroxy-2-[(7,13,14-trihydroxy-3,10-dioxo-2,9-dioxatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),4,6,8(16),11,13-hexaen-6-yl)oxy]benzoate
• InChI: InChI=1S/C55H34O34/c56-18-1-11(2-19(57)32(18)64)48(74)87-46-43-27(10-81-50(76)13-5-22(60)34(66)39(71)28(13)29-14(51(77)84-43)6-23(61)35(67)40(29)72)83-55(47(46)88-49(75)12-3-20(58)33(65)21(59)4-12)89-54(80)17-8-24(62)36(68)41(73)42(17)82-26-9-16-31-30-15(52(78)86-45(31)38(26)70)7-25(63)37(69)44(30)85-53(16)79/h1-9,27,43,46-47,55-73H,10H2/t27-,43-,46+,47-,55+/m1/s1
• InChI Key: GCTGOPREYZERRE-MSRTUNQZSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₄O₃₄
• Molecular Weight: 1238.80 g/mol
• Exact Mass: 1238.0931481 g/mol
• Topological Polar Surface Area (TPSA): 567.00 Ų
• XlogP: 3.50

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	99.55%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	99.38%	91.49%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	96.99%	95.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.83%	94.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.71%	83.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.68%	89.34%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.93%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.54%	96.21%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.69%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.59%	83.57%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.38%	99.23%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	91.31%	94.42%
CHEMBL3194	P02766	Transthyretin	90.31%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.72%	99.15%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	89.09%	96.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.59%	97.21%
CHEMBL2535	P11166	Glucose transporter	87.68%	98.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.21%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.80%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.14%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.01%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	85.39%	92.62%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	84.96%	100.00%
CHEMBL4530	P00488	Coagulation factor XIII	84.05%	96.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.03%	97.31%
CHEMBL213	P08588	Beta-1 adrenergic receptor	83.34%	95.56%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.44%	97.09%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.21%	95.50%
CHEMBL4581	P52732	Kinesin-like protein 1	82.04%	93.18%
CHEMBL340	P08684	Cytochrome P450 3A4	80.92%	91.19%

Plants that contains it

• Euphorbia prostrata

Cross-Links

• PubChem: 16167428
• LOTUS: LTS0088890
• wikiData: Q104397084