3,4,5-Trihydroxy-2-[[7,8,9,12,13,14,29,30,33,34,35-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-27-yl]oxy]benzoic acid

Details

• Internal ID: d9619647-ce42-46a3-82c2-46e147914d44
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 3,4,5-trihydroxy-2-[[7,8,9,12,13,14,29,30,33,34,35-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-27-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(=CC(=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): 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(=CC(=C8C(=O)O1)OC9=C(C(=C(C=C9C(=O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C48H32O31/c49-14-1-9(2-15(50)28(14)56)43(68)79-48-41-40(77-45(70)10-3-16(51)30(58)34(62)23(10)24-11(46(71)78-41)4-17(52)31(59)35(24)63)39-22(75-48)8-73-47(72)26-21(74-38-13(42(66)67)6-19(54)33(61)37(38)65)7-20(55)29(57)27(26)25-12(44(69)76-39)5-18(53)32(60)36(25)64/h1-7,22,39-41,48-65H,8H2,(H,66,67)
• InChI Key: BGNFNOUZXZGVSR-UHFFFAOYSA-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	98.13%	91.11%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	96.35%	83.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.75%	91.49%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.43%	86.33%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	93.97%	95.17%
CHEMBL3194	P02766	Transthyretin	93.13%	90.71%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.88%	94.42%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	92.51%	99.15%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.49%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.00%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.05%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.68%	97.21%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.02%	96.95%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.20%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	85.40%	96.21%
CHEMBL340	P08684	Cytochrome P450 3A4	83.47%	91.19%
CHEMBL220	P22303	Acetylcholinesterase	82.97%	94.45%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	82.58%	96.00%
CHEMBL2581	P07339	Cathepsin D	82.56%	98.95%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	81.43%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.22%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	80.75%	89.34%
CHEMBL3401	O75469	Pregnane X receptor	80.09%	94.73%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	80.07%	95.78%

Plants that contains it

• Stachyurus praecox

Cross-Links

• PubChem: 163006583
• LOTUS: LTS0044958
• wikiData: Q104935639