3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one

Details

• Internal ID: 3f62a727-f9fc-42b6-b28d-48bbccaee1c5
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: 3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-7-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)OC5C(C(C(C(O5)C)O)O)O)C6=CC=C(C=C6)O)C)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@@H](O[C@H]([C@@H]([C@@H]2O)O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O[C@H]5[C@@H]([C@@H]([C@H]([C@@H](O5)C)O)O)O)C6=CC=C(C=C6)O)C)O)O)O
• InChI: InChI=1S/C33H40O18/c1-10-19(36)22(39)25(42)31(45-10)48-15-8-16(35)18-17(9-15)49-29(13-4-6-14(34)7-5-13)30(21(18)38)51-33-27(44)24(41)28(12(3)47-33)50-32-26(43)23(40)20(37)11(2)46-32/h4-12,19-20,22-28,31-37,39-44H,1-3H3/t10-,11-,12-,19-,20-,22+,23+,24-,25+,26+,27+,28-,31-,32-,33-/m0/s1
• InChI Key: NLJNYZLJCNVCNR-XJHXNNCMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₁₈
• Molecular Weight: 724.70 g/mol
• Exact Mass: 724.22146442 g/mol
• Topological Polar Surface Area (TPSA): 284.00 Ų
• XlogP: -1.20

Synonyms

• ACon1_000614
• BRD-K29278358-001-01-0

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	99.24%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.51%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.49%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.88%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.60%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	93.54%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	92.03%	94.73%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.92%	99.15%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.20%	85.14%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	88.18%	95.78%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.31%	95.56%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.93%	90.71%
CHEMBL242	Q92731	Estrogen receptor beta	85.52%	98.35%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.51%	97.36%
CHEMBL3194	P02766	Transthyretin	83.49%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.37%	99.17%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.24%	99.23%
CHEMBL4208	P20618	Proteasome component C5	83.02%	90.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.06%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.04%	96.09%

Plants that contains it

• Cassinopsis madagascariensis

Cross-Links

• PubChem: 23786401
• LOTUS: LTS0072645
• wikiData: Q105181376