4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyfuro[3,2-g]chromen-7-one

Details

• Internal ID: 0278be82-57dc-49fb-8583-748300e8b23a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxyfuro[3,2-g]chromen-7-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C4C=CC(=O)OC4=CC5=C3C=CO5)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C4C=CC(=O)OC4=CC5=C3C=CO5)O)O)O)O)O)O
• InChI: InChI=1S/C23H26O13/c1-8-15(25)17(27)19(29)22(33-8)32-7-13-16(26)18(28)20(30)23(35-13)36-21-9-2-3-14(24)34-12(9)6-11-10(21)4-5-31-11/h2-6,8,13,15-20,22-23,25-30H,7H2,1H3/t8-,13+,15-,16+,17+,18-,19+,20+,22+,23-/m0/s1
• InChI Key: GCLDZWRSUIOWTB-UPQKBWGSSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₆O₁₃
• Molecular Weight: 510.40 g/mol
• Exact Mass: 510.13734088 g/mol
• Topological Polar Surface Area (TPSA): 198.00 Ų
• XlogP: -1.50

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%
CHEMBL1951	P21397	Monoamine oxidase A	98.35%	91.49%
CHEMBL2581	P07339	Cathepsin D	96.05%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.42%	89.00%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	95.30%	94.03%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.47%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	88.71%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.24%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.27%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.05%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	84.93%	89.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.35%	99.17%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.08%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.03%	96.09%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.18%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.03%	85.14%

Plants that contains it

• Dorstenia contrajerva

Cross-Links

• PubChem: 162873908
• LOTUS: LTS0203305
• wikiData: Q105006336