[(1S,19S,21R,22R,23S)-6,7,8,11,12,13,22-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-23-yl] 3,4,5-trihydroxybenzoate

Details

• Internal ID: 725bec0e-2b23-4dc7-9278-f94b458a1e9e
• Taxonomy: Phenylpropanoids and polyketides > Tannins > Hydrolyzable tannins
• IUPAC Name: [(1S,19S,21R,22R,23S)-6,7,8,11,12,13,22-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-23-yl] 3,4,5-trihydroxybenzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC(=O)C3=CC(=C(C(=C3)O)O)O)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)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)O)OC(=O)C4=CC(=C(C(=C4C5=C(C(=C(C=C5C(=O)O1)O)O)O)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O
• InChI: InChI=1S/C34H26O22/c35-12-1-8(2-13(36)21(12)41)30(48)54-28-18-7-52-32(50)10-5-16(39)23(43)25(45)19(10)20-11(6-17(40)24(44)26(20)46)33(51)55-29(28)27(47)34(53-18)56-31(49)9-3-14(37)22(42)15(38)4-9/h1-6,18,27-29,34-47H,7H2/t18-,27+,28-,29-,34+/m0/s1
• InChI Key: NALYUPYCMXELRP-TVLONEIMSA-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	99.17%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	97.75%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.49%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.25%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.77%	98.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	89.61%	95.64%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.46%	83.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.14%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.87%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.77%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.17%	95.56%
CHEMBL4208	P20618	Proteasome component C5	83.79%	90.00%
CHEMBL3194	P02766	Transthyretin	83.73%	90.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.49%	99.23%
CHEMBL2094127	P06493	Cyclin-dependent kinase 1/cyclin B	83.47%	96.00%
CHEMBL3401	O75469	Pregnane X receptor	83.16%	94.73%
CHEMBL5255	O00206	Toll-like receptor 4	83.15%	92.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.41%	96.21%
CHEMBL3137262	O60341	LSD1/CoREST complex	80.38%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.38%	100.00%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 154497565
• LOTUS: LTS0252014
• wikiData: Q105176407