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

Details

• Internal ID: 48c14218-4bae-46be-b9ba-726e007a1f49
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-7-O-glycosides
• IUPAC Name: (2S)-7-[(2S,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5-hydroxy-2-(4-hydroxyphenyl)-2,3-dihydrochromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3=CC(=C4C(=O)CC(OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@@H]([C@@H](O1)O[C@H]2[C@H]([C@@H]([C@H](O[C@H]2OC3=CC(=C4C(=O)C[C@H](OC4=C3)C5=CC=C(C=C5)O)O)CO)O)O)O)O)O
• InChI: InChI=1S/C27H32O14/c1-10-20(32)22(34)24(36)26(37-10)41-25-23(35)21(33)18(9-28)40-27(25)38-13-6-14(30)19-15(31)8-16(39-17(19)7-13)11-2-4-12(29)5-3-11/h2-7,10,16,18,20-30,32-36H,8-9H2,1H3/t10-,16-,18+,20-,21+,22+,23-,24-,25-,26-,27+/m0/s1
• InChI Key: DFPMSGMNTNDNHN-OHQIONLKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₃₂O₁₄
• Molecular Weight: 580.50 g/mol
• Exact Mass: 580.17920569 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -0.50

Synonyms

• SW219654-1
• BRD-K80718324-001-01-2

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	99.58%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.15%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.06%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.95%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.15%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.44%	96.21%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.51%	86.33%
CHEMBL4208	P20618	Proteasome component C5	90.78%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.23%	94.00%
CHEMBL3714130	P46095	G-protein coupled receptor 6	89.62%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	89.33%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.00%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.63%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	87.97%	94.80%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.87%	86.92%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.20%	99.15%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.27%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.12%	99.17%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.21%	85.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.07%	99.23%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	80.86%	93.10%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.66%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	80.56%	95.93%

Plants that contains it

• Ailanthus integrifolia
• Cicer arietinum
• Citrus × aurantium
• Citrus latipes
• Citrus maxima
• Citrus medica
• Holarrhena pubescens
• Origanum majoricum
• Ribes nigrum
• Syzygium jambos

Cross-Links

• PubChem: 129010093
• LOTUS: LTS0138617
• wikiData: Q104253337