Dactylin

Details

• Internal ID: 9ca46e98-90e5-4eed-ab10-568c4d672ab3
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
• IUPAC Name: 5,7-dihydroxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• SMILES (Canonical): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O
• InChI: InChI=1S/C28H32O17/c1-40-13-4-9(2-3-12(13)42-27-23(38)21(36)18(33)15(7-29)43-27)25-26(20(35)17-11(32)5-10(31)6-14(17)41-25)45-28-24(39)22(37)19(34)16(8-30)44-28/h2-6,15-16,18-19,21-24,27-34,36-39H,7-8H2,1H3
• InChI Key: VKVBSQRURLRCHO-UHFFFAOYSA-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: -1.10

Synonyms

• 28288-98-4
• 5,7-dihydroxy-2-[3-methoxy-4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
• Isorhamnetin 3,4'-diglucoside
• Astragalegoside
• Dactilin
• isorhamnetin-3-glucoside-4'-glucoside (Isorhamnetin 3,4'-diglucoside)
• AKOS002137768
• 5,7-dihydroxy-2-(3-methoxy-4-(((2R,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)-3-(((2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)o

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
CHEMBL2581	P07339	Cathepsin D	96.58%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.40%	89.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.34%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.30%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.29%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.96%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.99%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	91.74%	85.14%
CHEMBL220	P22303	Acetylcholinesterase	91.51%	94.45%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.99%	86.92%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.57%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.60%	94.73%
CHEMBL3194	P02766	Transthyretin	86.31%	90.71%
CHEMBL5339	Q5NUL3	G-protein coupled receptor 120	86.19%	95.78%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.82%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.46%	94.45%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.42%	96.21%
CHEMBL4208	P20618	Proteasome component C5	81.22%	90.00%
CHEMBL4940	P07195	L-lactate dehydrogenase B chain	80.91%	95.53%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.64%	99.15%

Plants that contains it

• Anoectochilus formosanus
• Crocus chrysanthus
• Hedysarum setigerum
• Zea mays

Cross-Links

• PubChem: 5901757
• LOTUS: LTS0245945
• wikiData: Q105288115