2-[[(4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,20,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-19-yl]oxy]-3,4,5-trihydroxybenzoic acid

Details

• Internal ID: 9f0b4d7c-cf4e-4bd9-b856-6d8721356bf8
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: 2-[[(4R,5S,7R,25S,26R,29S,30S,31S)-29-(carboxymethyl)-13,14,15,18,20,31,35,36-octahydroxy-2,10,23,28,32-pentaoxo-5-(3,4,5-trihydroxybenzoyl)oxy-3,6,9,24,27,33-hexaoxaheptacyclo[28.7.1.04,25.07,26.011,16.017,22.034,38]octatriaconta-1(37),11,13,15,17,19,21,34(38),35-nonaen-19-yl]oxy]-3,4,5-trihydroxybenzoic acid
• SMILES (Canonical): C1C2C3C(C(C(O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5C(C(C(=O)O3)CC(=O)O)C(C(=O)O6)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]3[C@@H]([C@H]([C@@H](O2)OC(=O)C4=CC(=C(C(=C4)O)O)O)OC(=O)C5=CC(=C(C6=C5[C@H]([C@@H](C(=O)O3)CC(=O)O)[C@@H](C(=O)O6)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/C48H34O32/c49-15-1-9(2-16(50)27(15)57)42(67)80-48-40-39-37(76-46(71)13(7-22(55)56)25-26-12(45(70)79-40)4-19(53)30(60)38(26)77-47(72)33(25)63)21(74-48)8-73-43(68)10-3-17(51)28(58)31(61)23(10)24-11(44(69)78-39)5-20(54)36(32(24)62)75-35-14(41(65)66)6-18(52)29(59)34(35)64/h1-6,13,21,25,33,37,39-40,48-54,57-64H,7-8H2,(H,55,56)(H,65,66)/t13-,21+,25-,33-,37+,39-,40+,48-/m0/s1
• InChI Key: NMHZKRNTMVFPBS-STRARJFVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₃₄O₃₂
• Molecular Weight: 1122.80 g/mol
• Exact Mass: 1122.1033189 g/mol
• Topological Polar Surface Area (TPSA): 534.00 Ų
• XlogP: 0.70

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	98.57%	91.11%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.58%	95.17%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	94.36%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.75%	94.42%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.56%	99.17%
CHEMBL1781	P11387	DNA topoisomerase I	92.34%	97.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	92.07%	96.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.82%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.75%	86.33%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.55%	83.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.31%	94.00%
CHEMBL2581	P07339	Cathepsin D	91.25%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	91.12%	91.49%
CHEMBL230	P35354	Cyclooxygenase-2	90.68%	89.63%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	88.87%	97.21%
CHEMBL3194	P02766	Transthyretin	87.75%	90.71%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.89%	91.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.27%	95.56%
CHEMBL4581	P52732	Kinesin-like protein 1	84.33%	93.18%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	83.36%	89.34%
CHEMBL340	P08684	Cytochrome P450 3A4	83.15%	91.19%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	82.56%	93.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.64%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.41%	98.75%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	81.04%	96.37%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.72%	92.62%

Plants that contains it

• Macaranga sinensis

Cross-Links

• PubChem: 16173403
• LOTUS: LTS0178217
• wikiData: Q105181787