2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-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-21-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 41f9010a-f8d6-466b-b430-63da124fc4c6
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(10R,11S,12R,13R,15R)-3,4,5,13,22,23-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-21-yl]oxy]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C2C(C(C(C(O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)O)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O1)OC7=C(C(=C(C=C7C(=O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C41H30O27/c42-14-1-9(2-15(43)24(14)48)37(58)67-34-33-21(65-41(62)35(34)68-38(59)10-3-16(44)25(49)17(45)4-10)8-63-39(60)12-7-20(64-32-13(36(56)57)6-19(47)27(51)31(32)55)28(52)30(54)23(12)22-11(40(61)66-33)5-18(46)26(50)29(22)53/h1-7,21,33-35,41-55,62H,8H2,(H,56,57)/t21-,33-,34+,35-,41-/m1/s1
• InChI Key: DSHXKESESRMIGQ-RDFPZCOFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₃₀O₂₇
• Molecular Weight: 954.70 g/mol
• Exact Mass: 954.09744568 g/mol
• Topological Polar Surface Area (TPSA): 464.00 Ų
• XlogP: 1.60

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	99.11%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.25%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.68%	83.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	95.41%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.89%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.77%	86.33%
CHEMBL3194	P02766	Transthyretin	92.47%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	91.69%	99.15%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	91.66%	97.21%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	91.61%	95.17%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.71%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.34%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.88%	95.56%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.61%	83.57%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	88.18%	96.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.61%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.63%	96.95%
CHEMBL340	P08684	Cytochrome P450 3A4	83.86%	91.19%
CHEMBL4208	P20618	Proteasome component C5	82.26%	90.00%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.62%	100.00%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.32%	93.00%
CHEMBL1811	P34995	Prostanoid EP1 receptor	81.00%	95.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.77%	89.00%

Plants that contains it

• Coriaria japonica
• Euphorbia prostrata
• Euphorbia thymifolia
• Rosa rugosa

Cross-Links

• PubChem: 14704616
• LOTUS: LTS0085989
• wikiData: Q104987840