[(3R,4R,5S,6S,7R,16R,17S,18R,19R,20R)-17-benzoyloxy-5,18-dihydroxy-10,23-dioxo-6,19-bis[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11,13,24(28),25,30-hexaen-4-yl] benzoate

Details

• Internal ID: 6513822d-0fd5-48c3-956b-cbf5b7683cef
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives
• IUPAC Name: [(3R,4R,5S,6S,7R,16R,17S,18R,19R,20R)-17-benzoyloxy-5,18-dihydroxy-10,23-dioxo-6,19-bis[[(2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]-2,9,15,22,29,32-hexaoxapentacyclo[22.2.2.211,14.13,7.116,20]dotriaconta-1(27),11,13,24(28),25,30-hexaen-4-yl] benzoate
• SMILES (Canonical): C1C2C(C(C(C(O2)OC3=CC=C(C=C3)C(=O)OCC4C(C(C(C(O4)OC5=CC=C(C=C5)C(=O)O1)OC(=O)C6=CC=CC=C6)O)OC7C(C(C(C(O7)CO)O)O)O)OC(=O)C8=CC=CC=C8)O)OC9C(C(C(C(O9)CO)O)O)O
• SMILES (Isomeric): C1[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)OC3=CC=C(C=C3)C(=O)OC[C@@H]4[C@H]([C@@H]([C@H]([C@H](O4)OC5=CC=C(C=C5)C(=O)O1)OC(=O)C6=CC=CC=C6)O)O[C@@H]7[C@@H]([C@H]([C@H]([C@@H](O7)CO)O)O)O)OC(=O)C8=CC=CC=C8)O)O[C@@H]9[C@@H]([C@H]([C@H]([C@@H](O9)CO)O)O)O
• InChI: InChI=1S/C52H56O26/c53-19-29-33(55)35(57)37(59)49(71-29)77-41-31-21-67-45(63)26-13-17-28(18-14-26)70-52-44(76-48(66)24-9-5-2-6-10-24)40(62)42(78-50-38(60)36(58)34(56)30(20-54)72-50)32(74-52)22-68-46(64)25-11-15-27(16-12-25)69-51(73-31)43(39(41)61)75-47(65)23-7-3-1-4-8-23/h1-18,29-44,49-62H,19-22H2/t29-,30-,31+,32+,33-,34-,35-,36-,37+,38+,39-,40+,41+,42-,43+,44-,49+,50+,51-,52-/m0/s1
• InChI Key: SFSKZGVXVQCIFB-FQXOVVEFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₂H₅₆O₂₆
• Molecular Weight: 1097.00 g/mol
• Exact Mass: 1096.30598189 g/mol
• Topological Polar Surface Area (TPSA): 381.00 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
CHEMBL2581	P07339	Cathepsin D	94.00%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.21%	86.33%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.42%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.12%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.84%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.35%	86.92%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.48%	87.67%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.30%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.04%	89.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	84.23%	95.83%
CHEMBL209	P07477	Trypsin I	83.99%	90.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	83.57%	83.00%
CHEMBL221	P23219	Cyclooxygenase-1	83.14%	90.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.93%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.05%	95.56%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.55%	81.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.50%	97.09%

Plants that contains it

• Berchemia pakistanica

Cross-Links

• PubChem: 101725856
• LOTUS: LTS0081847
• wikiData: Q105252014