[(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-2-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate

Details

• Internal ID: 6258865a-d9f0-4434-8b41-9c4d3abde40a
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-methyl-4-[(Z)-2-methylbut-2-enoyl]oxyoxan-2-yl]oxy-6-(2-hydroxy-3-methyl-6-propan-2-ylphenoxy)-2-methyl-5-[(Z)-2-methylbut-2-enoyl]oxyoxan-3-yl] (Z)-2-methylbut-2-enoate
• SMILES (Canonical): CC=C(C)C(=O)OC1C(OC(C(C1OC2C(C(C(C(O2)C)O)OC(=O)C(=CC)C)O)OC(=O)C(=CC)C)OC3=C(C=CC(=C3O)C)C(C)C)C
• SMILES (Isomeric): C/C=C(/C)\C(=O)O[C@@H]1[C@H](O[C@H]([C@@H]([C@H]1O[C@H]2[C@@H]([C@H]([C@H]([C@H](O2)C)O)OC(=O)/C(=C\C)/C)O)OC(=O)/C(=C\C)/C)OC3=C(C=CC(=C3O)C)C(C)C)C
• InChI: InChI=1S/C37H52O13/c1-12-18(6)33(41)46-28-23(11)45-37(49-29-24(17(4)5)16-15-21(9)25(29)38)32(48-35(43)20(8)14-3)31(28)50-36-27(40)30(26(39)22(10)44-36)47-34(42)19(7)13-2/h12-17,22-23,26-28,30-32,36-40H,1-11H3/b18-12-,19-13-,20-14-/t22-,23-,26+,27-,28-,30+,31+,32-,36+,37+/m1/s1
• InChI Key: JKJMPJKKSPPZTJ-CVBBWWSKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₇H₅₂O₁₃
• Molecular Weight: 704.80 g/mol
• Exact Mass: 704.34079171 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 5.60

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	98.89%	91.11%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.59%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	95.23%	94.73%
CHEMBL2581	P07339	Cathepsin D	94.25%	98.95%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.03%	93.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.03%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	90.12%	96.00%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	89.32%	99.15%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	88.43%	95.64%
CHEMBL1951	P21397	Monoamine oxidase A	86.99%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.88%	96.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.44%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	85.62%	90.71%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	84.13%	97.21%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.91%	89.67%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.82%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.65%	99.23%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.66%	99.17%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.01%	97.53%

Plants that contains it

• Melampodium divaricatum

Cross-Links

• PubChem: 100938433
• LOTUS: LTS0256728
• wikiData: Q105130275