Myricatomentoside I

Details

• Internal ID: e2d70303-3fa2-4ee1-acf4-401f018c0baa
• Taxonomy: Lignans, neolignans and related compounds > Lignan glycosides
• IUPAC Name: 4-hydroxy-17-methoxy-16-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
• SMILES (Canonical): COC1=C2C=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)CCCCC(=O)CCC4=CC(=C(C=C4)O)O2
• SMILES (Isomeric): COC1=C2C=CC(=C1OC3C(C(C(C(O3)CO)O)O)O)CCCCC(=O)CCC4=CC(=C(C=C4)O)O2
• InChI: InChI=1S/C26H32O10/c1-33-25-18-11-8-15(24(25)36-26-23(32)22(31)21(30)20(13-27)35-26)4-2-3-5-16(28)9-6-14-7-10-17(29)19(12-14)34-18/h7-8,10-12,20-23,26-27,29-32H,2-6,9,13H2,1H3
• InChI Key: RALVCBWUWHJOGL-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₀
• Molecular Weight: 504.50 g/mol
• Exact Mass: 504.19954721 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 1.80

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	99.68%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.89%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.53%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.18%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.77%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.56%	94.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.32%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.28%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	88.75%	91.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.44%	97.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.14%	92.94%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.19%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.74%	92.62%
CHEMBL4208	P20618	Proteasome component C5	84.16%	90.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.97%	85.14%
CHEMBL2535	P11166	Glucose transporter	83.63%	98.75%
CHEMBL5311	P37023	Serine/threonine-protein kinase receptor R3	82.68%	82.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.05%	95.83%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.15%	99.15%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.04%	100.00%

Plants that contains it

• Myrica gale

Cross-Links

• PubChem: 85261151
• LOTUS: LTS0222312
• wikiData: Q105232697