2-[3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-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: 476c5aa1-8c99-43ec-b6e7-5d9c37aafd65
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 2-[3,4-dihydroxy-5-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]-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)OC6C(C(C(C(O6)C)O)O)O)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)O[C@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C33H40O21/c1-8-18(37)23(42)26(45)31(49-8)48-7-16-21(40)25(44)28(47)33(53-16)54-30-22(41)17-12(35)5-11(34)6-14(17)51-29(30)10-3-13(36)20(39)15(4-10)52-32-27(46)24(43)19(38)9(2)50-32/h3-6,8-9,16,18-19,21,23-28,31-40,42-47H,7H2,1-2H3/t8-,9-,16+,18-,19-,21+,23+,24+,25-,26+,27+,28+,31+,32-,33-/m0/s1
• InChI Key: CVELDUXNYWIRPI-PXZNGTTPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₀O₂₁
• Molecular Weight: 772.70 g/mol
• Exact Mass: 772.20620828 g/mol
• Topological Polar Surface Area (TPSA): 345.00 Ų
• XlogP: -2.90

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	99.47%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	97.96%	89.00%
CHEMBL2581	P07339	Cathepsin D	96.51%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.24%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.58%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	94.62%	95.64%
CHEMBL3401	O75469	Pregnane X receptor	93.61%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.14%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.75%	99.17%
CHEMBL1951	P21397	Monoamine oxidase A	90.46%	91.49%
CHEMBL3194	P02766	Transthyretin	89.53%	90.71%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.10%	97.36%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.79%	95.56%
CHEMBL2424	Q04760	Glyoxalase I	83.80%	91.67%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.89%	86.92%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	81.67%	95.78%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.43%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	81.31%	99.15%

Plants that contains it

• Ajuga integrifolia

Cross-Links

• PubChem: 162863001
• LOTUS: LTS0149757
• wikiData: Q104970698