(2R,3S,4R,5R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,5R)-2-hydroxy-6-(3-hydroxy-4-methylphenyl)-2,5-dimethylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: d930f90c-4922-4e46-ad58-9e236c65e416
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3S,4R,5R)-2-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-2-[(3R,5R)-2-hydroxy-6-(3-hydroxy-4-methylphenyl)-2,5-dimethylheptan-3-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1=C(C=C(C=C1)C(C)C(C)CC(C(C)(C)O)OC2C(C(C(C(O2)CO)O)O)OC3C(C(C(CO3)O)O)O)O
• SMILES (Isomeric): CC1=C(C=C(C=C1)C(C)[C@H](C)C[C@H](C(C)(C)O)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@@H]3[C@H]([C@@H]([C@@H](CO3)O)O)O)O
• InChI: InChI=1S/C27H44O12/c1-12-6-7-15(9-16(12)29)14(3)13(2)8-19(27(4,5)35)38-26-24(22(33)21(32)18(10-28)37-26)39-25-23(34)20(31)17(30)11-36-25/h6-7,9,13-14,17-26,28-35H,8,10-11H2,1-5H3/t13-,14?,17-,18-,19-,20-,21-,22+,23+,24-,25-,26+/m1/s1
• InChI Key: HGLOWJDVJNISEN-NVXKJEIXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₇H₄₄O₁₂
• Molecular Weight: 560.60 g/mol
• Exact Mass: 560.28327683 g/mol
• Topological Polar Surface Area (TPSA): 199.00 Ų
• XlogP: -0.10

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	99.48%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.05%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.07%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	96.72%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.94%	96.09%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	92.21%	90.24%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	91.25%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.63%	89.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	90.46%	89.62%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	88.83%	99.15%
CHEMBL5966	P55899	IgG receptor FcRn large subunit p51	87.46%	90.93%
CHEMBL4208	P20618	Proteasome component C5	86.29%	90.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.18%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	85.66%	93.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	85.51%	97.25%
CHEMBL4581	P52732	Kinesin-like protein 1	84.79%	93.18%
CHEMBL2996	Q05655	Protein kinase C delta	84.69%	97.79%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.08%	86.33%
CHEMBL226	P30542	Adenosine A1 receptor	83.88%	95.93%
CHEMBL1907594	P30926	Neuronal acetylcholine receptor; alpha3/beta4	83.83%	97.23%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.50%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.27%	95.56%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.15%	94.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.87%	96.00%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.72%	92.68%
CHEMBL5028	O14672	ADAM10	82.58%	97.50%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.85%	85.14%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.15%	93.65%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.97%	96.90%
CHEMBL3060	Q9Y345	Glycine transporter 2	80.92%	99.17%
CHEMBL1977	P11473	Vitamin D receptor	80.36%	99.43%

Plants that contains it

• Iostephane heterophylla

Cross-Links

• PubChem: 162928933
• LOTUS: LTS0070078
• wikiData: Q103815883