[(10R,11S,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate

Details

• Internal ID: 34344aeb-8720-466c-8b15-7ba2554f6790
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(10R,11S,13S,14R,15R)-3,4,5,14,20,21,22-heptahydroxy-8,17-dioxo-11-(3,4,5-trihydroxybenzoyl)oxy-9,12,16-trioxatetracyclo[16.4.0.02,7.010,15]docosa-1(22),2,4,6,18,20-hexaen-13-yl]methyl 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1=C(C=C(C(=C1O)O)O)C(=O)OCC2C(C3C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O
• SMILES (Isomeric): C1=C(C=C(C(=C1O)O)O)C(=O)OC[C@H]2[C@H]([C@@H]3[C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C(=C5C6=C(C(=C(C=C6C(=O)O3)O)O)O)O)O)O)O
• InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)52-7-18-25(45)28-29(34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9)55-33(51)11-6-17(40)24(44)27(47)20(11)19-10(32(50)54-28)5-16(39)23(43)26(19)46/h1-6,18,25,28-29,34-47H,7H2/t18-,25+,28+,29+,34-/m0/s1
• InChI Key: WKPZPHSGAOCQCK-UFOJWMNOSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₄H₂₆O₂₂
• Molecular Weight: 786.60 g/mol
• Exact Mass: 786.09157245 g/mol
• Topological Polar Surface Area (TPSA): 377.00 Ų
• XlogP: 1.20

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	99.12%	91.11%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	95.54%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	94.83%	91.49%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.53%	83.00%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	90.86%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.54%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	90.53%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.54%	89.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.21%	99.17%
CHEMBL2581	P07339	Cathepsin D	87.96%	98.95%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	87.70%	89.34%
CHEMBL3194	P02766	Transthyretin	87.11%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.60%	97.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.11%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	82.04%	92.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.79%	92.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	81.58%	96.09%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.29%	99.15%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.16%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.97%	96.95%
CHEMBL2535	P11166	Glucose transporter	80.06%	98.75%

Plants that contains it

• Monochaetum multiflorum

Cross-Links

• PubChem: 163022894
• LOTUS: LTS0133888
• wikiData: Q105307596