(3aS)-8-[[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl]oxycarbonyl]-3a,5,6-trihydroxy-3-oxo-2H-cyclopenta[b][1]benzofuran-1-carboxylic acid

Details

• Internal ID: 41c3da84-6877-4116-9913-9fa4dcd0d28d
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: (3aS)-8-[[(1S,19R,21S,22R,23R)-6,7,8,11,12,13,23-heptahydroxy-3,16-dioxo-21-(3,4,5-trihydroxybenzoyl)oxy-2,17,20-trioxatetracyclo[17.3.1.04,9.010,15]tricosa-4,6,8,10,12,14-hexaen-22-yl]oxycarbonyl]-3a,5,6-trihydroxy-3-oxo-2H-cyclopenta[b][1]benzofuran-1-carboxylic acid
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(CC(=O)C6(O5)O)C(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)OC(=O)C4=CC(=C(C5=C4C6=C(CC(=O)[C@]6(O5)O)C(=O)O)O)O)OC(=O)C7=CC(=C(C(=C7C8=C(C(=C(C=C8C(=O)O1)O)O)O)O)O)O)O
• InChI: InChI=1S/C40H28O26/c41-13-1-8(2-14(42)24(13)47)35(56)65-39-33(64-38(59)11-5-17(45)27(50)31-22(11)23-12(34(54)55)6-19(46)40(23,60)66-31)32-28(51)18(62-39)7-61-36(57)9-3-15(43)25(48)29(52)20(9)21-10(37(58)63-32)4-16(44)26(49)30(21)53/h1-5,18,28,32-33,39,41-45,47-53,60H,6-7H2,(H,54,55)/t18-,28-,32+,33-,39+,40-/m1/s1
• InChI Key: BDUNEEXSCSRFCR-GIRGNLGXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₂₈O₂₆
• Molecular Weight: 924.60 g/mol
• Exact Mass: 924.08688099 g/mol
• Topological Polar Surface Area (TPSA): 441.00 Ų
• XlogP: -0.30

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	99.09%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	94.68%	85.14%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.55%	83.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	93.78%	99.23%
CHEMBL2581	P07339	Cathepsin D	92.15%	98.95%
CHEMBL230	P35354	Cyclooxygenase-2	91.86%	89.63%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	90.88%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	90.29%	99.15%
CHEMBL1951	P21397	Monoamine oxidase A	89.87%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.56%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.78%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.56%	86.33%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	87.71%	94.42%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	86.54%	95.17%
CHEMBL5255	O00206	Toll-like receptor 4	85.91%	92.50%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.61%	96.38%
CHEMBL340	P08684	Cytochrome P450 3A4	85.46%	91.19%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.63%	94.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.89%	92.62%
CHEMBL4208	P20618	Proteasome component C5	83.86%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.09%	99.17%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.90%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.34%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	81.21%	93.18%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.01%	96.21%
CHEMBL3194	P02766	Transthyretin	80.16%	90.71%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.00%	96.61%

Plants that contains it

• Pelargonium reniforme

Cross-Links

• PubChem: 162917829
• LOTUS: LTS0094262
• wikiData: Q104924734