2-[(10R,11S,12R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[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)benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20,22-hexaen-21-yl]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 7a500eeb-dce5-4b10-b83d-e8ec6cec5ab1
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[(10R,11S,12R,15R)-3,4,5,13,22,23-hexahydroxy-8,18-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-12-[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)benzoyl]oxy-9,14,17-trioxatetracyclo[17.4.0.02,7.010,15]tricosa-1(19),2,4,6,20,22-hexaen-21-yl]-3,4,5-trihydroxybenzoic acid
• InChI: InChI=1S/C55H34O33/c56-19-1-10(2-20(57)34(19)64)49(75)87-46-43-25(9-82-50(76)14-3-11(26-13(48(73)74)5-21(58)35(65)39(26)69)32(62)41(71)28(14)29-17(53(79)84-43)7-23(60)37(67)42(29)72)83-55(81)47(46)88-52(78)16-6-22(59)36(66)40(70)27(16)12-4-15-30-31-18(54(80)85-44(30)33(12)63)8-24(61)38(68)45(31)86-51(15)77/h1-8,25,43,46-47,55-72,81H,9H2,(H,73,74)/t25-,43-,46+,47-,55?/m1/s1
• InChI Key: MEPOALSXJZLAFM-HXKXEGDWSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₃₄O₃₃
• Molecular Weight: 1222.80 g/mol
• Exact Mass: 1222.0982335 g/mol
• Topological Polar Surface Area (TPSA): 568.00 Ų
• XlogP: 2.80

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
CHEMBL1951	P21397	Monoamine oxidase A	99.76%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.68%	91.11%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.80%	89.34%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	95.00%	94.42%
CHEMBL3194	P02766	Transthyretin	94.26%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.39%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.34%	89.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	93.26%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.06%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.47%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.63%	95.56%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.54%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.31%	94.00%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.11%	83.57%
CHEMBL2581	P07339	Cathepsin D	89.74%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.92%	95.89%
CHEMBL1811	P34995	Prostanoid EP1 receptor	87.65%	95.71%
CHEMBL340	P08684	Cytochrome P450 3A4	87.00%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.19%	96.21%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.81%	99.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.77%	99.15%
CHEMBL2535	P11166	Glucose transporter	84.26%	98.75%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	82.23%	95.50%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	82.16%	81.11%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.03%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.90%	93.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.52%	92.62%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	81.32%	91.71%

Plants that contains it

• Schima wallichii

Cross-Links

• PubChem: 101609949
• LOTUS: LTS0075624
• wikiData: Q105162350