2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(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]oxychromen-4-one

Details

• Internal ID: 2e754d61-f608-4ae2-a3d2-e8497bd6a94c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxy-3-[(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]oxychromen-4-one
• SMILES (Canonical): CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)O)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=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)OC)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C28H32O17/c1-8-17(32)21(36)23(38)27(42-8)41-7-15-19(34)22(37)24(39)28(44-15)45-26-20(35)16-11(30)5-10(29)6-13(16)43-25(26)9-3-12(31)18(33)14(4-9)40-2/h3-6,8,15,17,19,21-24,27-34,36-39H,7H2,1-2H3/t8-,15+,17-,19+,21+,22-,23+,24+,27+,28-/m0/s1
• InChI Key: IEPKWJCBNGNVDF-WQIPHUEGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₃₂O₁₇
• Molecular Weight: 640.50 g/mol
• Exact Mass: 640.16394955 g/mol
• Topological Polar Surface Area (TPSA): 275.00 Ų
• XlogP: -1.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.61%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.43%	89.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	97.04%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.49%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	94.98%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.39%	85.14%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.34%	97.36%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.33%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	92.21%	94.73%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	92.11%	95.64%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.49%	95.56%
CHEMBL3194	P02766	Transthyretin	88.49%	90.71%
CHEMBL2424	Q04760	Glyoxalase I	86.18%	91.67%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.02%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	82.80%	99.15%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	82.78%	94.03%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.59%	96.00%
CHEMBL4208	P20618	Proteasome component C5	81.60%	90.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.23%	92.62%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.10%	92.94%

Plants that contains it

• Abies nephrolepis
• Picea abies

Cross-Links

• PubChem: 101682255
• LOTUS: LTS0025756
• wikiData: Q105111916