[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[(9S)-2,5,9-trihydroxy-7-methyl-10-oxo-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyanthracen-9-yl]oxan-2-yl] benzoate

Details

• Internal ID: 55d913e4-a708-4a1c-9cee-370ab195af85
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-[(9S)-2,5,9-trihydroxy-7-methyl-10-oxo-4-[(2R,3R,4S,5S,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]oxyanthracen-9-yl]oxan-2-yl] benzoate
• SMILES (Canonical): CC1=CC2=C(C(=C1)O)C(=O)C3=C(C2(C4C(C(C(C(O4)OC(=O)C5=CC=CC=C5)O)O)O)O)C=C(C=C3OC6C(C(C(C(O6)OC)O)O)O)O
• SMILES (Isomeric): CC1=CC2=C(C(=C1)O)C(=O)C3=C([C@@]2([C@H]4[C@@H]([C@H]([C@H]([C@@H](O4)OC(=O)C5=CC=CC=C5)O)O)O)O)C=C(C=C3O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)OC)O)O)O)O
• InChI: InChI=1S/C33H34O16/c1-12-8-15-19(17(35)9-12)21(36)20-16(10-14(34)11-18(20)46-31-27(42)23(38)25(40)30(45-2)49-31)33(15,44)28-24(39)22(37)26(41)32(47-28)48-29(43)13-6-4-3-5-7-13/h3-11,22-28,30-32,34-35,37-42,44H,1-2H3/t22-,23+,24-,25+,26-,27-,28-,30+,31-,32+,33+/m1/s1
• InChI Key: SLMWXVTUZLBWAT-UWFADDOGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₃₄O₁₆
• Molecular Weight: 686.60 g/mol
• Exact Mass: 686.18468499 g/mol
• Topological Polar Surface Area (TPSA): 262.00 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
CHEMBL1951	P21397	Monoamine oxidase A	97.71%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.27%	95.56%
CHEMBL2581	P07339	Cathepsin D	96.23%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.54%	91.11%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	94.98%	99.23%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.94%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.06%	89.00%
CHEMBL2535	P11166	Glucose transporter	89.09%	98.75%
CHEMBL240	Q12809	HERG	87.90%	89.76%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.82%	83.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.72%	97.14%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	87.59%	96.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.68%	94.00%
CHEMBL340	P08684	Cytochrome P450 3A4	86.31%	91.19%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.29%	96.09%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.04%	91.07%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	85.85%	97.53%
CHEMBL4208	P20618	Proteasome component C5	85.81%	90.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.80%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	83.18%	94.73%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.96%	95.89%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.13%	94.62%

Plants that contains it

• Picramnia teapensis

Cross-Links

• PubChem: 163017728
• LOTUS: LTS0083568
• wikiData: Q105255448