3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-34-yl]oxy]benzoic acid

Details

• Internal ID: 9d5ca030-5b0f-402f-a2c0-442dea259d5d
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3,4,5-trihydroxy-2-[[(1R,2S,19R,20S,22R)-7,8,9,12,13,14,28,29,30,33,35-undecahydroxy-4,17,25,38-tetraoxo-20-(3,4,5-trihydroxybenzoyl)oxy-3,18,21,24,39-pentaoxaheptacyclo[20.17.0.02,19.05,10.011,16.026,31.032,37]nonatriaconta-5,7,9,11,13,15,26,28,30,32,34,36-dodecaen-34-yl]oxy]benzoic acid
• SMILES (Canonical): C1C2C(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)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O
• SMILES (Isomeric): C1[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)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O
• InChI: InChI=1S/C48H32O31/c49-15-1-9(2-16(50)27(15)56)43(68)79-48-41-40(77-46(71)11-4-18(52)29(58)33(62)24(11)25-12(47(72)78-41)5-19(53)30(59)34(25)63)39-22(74-48)8-73-44(69)10-3-17(51)28(57)32(61)23(10)26-13(45(70)76-39)6-21(55)38(35(26)64)75-37-14(42(66)67)7-20(54)31(60)36(37)65/h1-7,22,39-41,48-65H,8H2,(H,66,67)/t22-,39-,40+,41-,48+/m1/s1
• InChI Key: YISJQYWHGNZORC-PSAZYJJASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₂O₃₁
• Molecular Weight: 1104.70 g/mol
• Exact Mass: 1104.09275422 g/mol
• Topological Polar Surface Area (TPSA): 531.00 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	97.75%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.71%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	94.09%	91.49%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	93.74%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.78%	94.42%
CHEMBL230	P35354	Cyclooxygenase-2	92.08%	89.63%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.98%	99.23%
CHEMBL3194	P02766	Transthyretin	91.55%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.46%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.12%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.86%	94.00%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.07%	97.21%
CHEMBL1966	Q02127	Dihydroorotate dehydrogenase	87.09%	96.09%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.54%	95.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.94%	96.95%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	85.71%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.93%	95.56%
CHEMBL340	P08684	Cytochrome P450 3A4	82.85%	91.19%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	82.66%	100.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.99%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.91%	98.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.28%	96.21%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	80.77%	91.71%

Plants that contains it

• Juglans regia

Cross-Links

• PubChem: 16139451
• LOTUS: LTS0065571
• wikiData: Q105349016