Myricitrin

Details

Physical and Chemical Properties

Synonyms

2D Structure

3D Structure

ADMET Properties

Targets (proven and/or predicted)

Plants that contains it

Cross-Links

Details

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Internal ID	fb509e51-d5c6-400c-99a8-6c0f928d88cb
Taxonomy	Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides
IUPAC Name	5,7-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
SMILES (Canonical)	CC1C(C(C(C(O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
SMILES (Isomeric)	C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C(=C4)O)O)O)O)O)O
InChI	InChI=1S/C21H20O12/c1-6-14(26)17(29)18(30)21(31-6)33-20-16(28)13-9(23)4-8(22)5-12(13)32-19(20)7-2-10(24)15(27)11(25)3-7/h2-6,14,17-18,21-27,29-30H,1H3/t6-,14-,17+,18+,21-/m0/s1
InChI Key	DCYOADKBABEMIQ-OWMUPTOHSA-N
Popularity	136 references in papers

Physical and Chemical Properties

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Molecular Formula	C₂₁H₂₀O₁₂
Molecular Weight	464.40 g/mol
Exact Mass	464.09547607 g/mol
Topological Polar Surface Area (TPSA)	207.00 Å²
XlogP	0.50

Synonyms

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17912-87-7

Myricitroside

Myricetrin

Myricitrine

Myricetin 3-O-rhamnoside

Myricetol 3-rhamnoside

Myricetin 3-rhamnoside

Myricetin 3-O-alpha-L-rhamnopyranoside

UNII-5Z0ZO61WPJ

5Z0ZO61WPJ

There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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3D Structure

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ADMET Properties (via admetSAR 2)

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Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

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Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3577	P00352	Aldehyde dehydrogenase 1A1	25118.9 nM	Potency	via CMAUP
CHEMBL1293236	P46063	ATP-dependent DNA helicase Q1	28183.8 nM	Potency	via CMAUP
CHEMBL2392	P06746	DNA polymerase beta	10000 nM	Potency	via CMAUP
CHEMBL1287622	Q9Y468	Lethal(3)malignant brain tumor-like protein 1	707.9 nM	Potency	via Super-PRED
CHEMBL1293226	B2RXH2	Lysine-specific demethylase 4D-like	2238.7 nM	Potency	via CMAUP
CHEMBL2608	P10253	Lysosomal alpha-glucosidase	3162.3 nM	Potency	via CMAUP
CHEMBL1293224	P10636	Microtubule-associated protein tau	17782.8 nM 15848.9 nM	Potency Potency	via CMAUP via CMAUP
CHEMBL5422	P07237	Protein disulfide-isomerase	9800 nM	AC50	via CMAUP
CHEMBL1075138	Q9NUW8	Tyrosyl-DNA phosphodiesterase 1	891.3 nM 891.3 nM	Potency Potency	via Super-PRED via CMAUP

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.56%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	98.01%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	96.93%	91.49%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	96.28%	95.64%
CHEMBL2581	P07339	Cathepsin D	95.10%	98.95%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.78%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.15%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.79%	86.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.01%	97.36%
CHEMBL3194	P02766	Transthyretin	89.65%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.34%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.42%	99.17%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	86.81%	90.71%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	85.84%	99.15%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	84.66%	94.42%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.84%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.74%	96.09%
CHEMBL3038469	P24941	CDK2/Cyclin A	83.66%	91.38%
CHEMBL4208	P20618	Proteasome component C5	81.05%	90.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.

Acanthospermum glabratum

Aconitum heterophylloides

Ajuga genevensis

Alangium grisolleoides

Austrocedrus chilensis