(2R,3R,4S,5S,6R)-2-[[8-hydroxy-1,6-dimethyl-4-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 0ad8468e-364a-4032-87b1-1d81245e887b
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[[8-hydroxy-1,6-dimethyl-4-propan-2-yl-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,2,3,4-tetrahydronaphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C(CC(C2=C1C(=C(C(=C2)C)OC3C(C(C(C(O3)COC4C(C(C(CO4)O)O)O)O)O)O)O)C(C)C)OC5C(C(C(C(O5)CO)O)O)O
• SMILES (Isomeric): CC1C(CC(C2=C1C(=C(C(=C2)C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO[C@H]4[C@@H]([C@H]([C@@H](CO4)O)O)O)O)O)O)O)C(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O
• InChI: InChI=1S/C32H50O17/c1-10(2)13-6-16(46-31-27(42)24(39)21(36)17(7-33)47-31)12(4)19-14(13)5-11(3)29(23(19)38)49-32-28(43)25(40)22(37)18(48-32)9-45-30-26(41)20(35)15(34)8-44-30/h5,10,12-13,15-18,20-22,24-28,30-43H,6-9H2,1-4H3/t12?,13?,15-,16?,17-,18-,20+,21-,22-,24+,25+,26-,27-,28-,30+,31-,32+/m1/s1
• InChI Key: YHXAOIONEYKJAQ-YZJKCTCJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₁₇
• Molecular Weight: 706.70 g/mol
• Exact Mass: 706.30480012 g/mol
• Topological Polar Surface Area (TPSA): 278.00 Ų
• XlogP: -2.40

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	99.47%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.33%	98.95%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	93.98%	89.62%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.29%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.83%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.25%	89.00%
CHEMBL4581	P52732	Kinesin-like protein 1	88.02%	93.18%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.28%	97.25%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	87.23%	90.71%
CHEMBL226	P30542	Adenosine A1 receptor	86.80%	95.93%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.28%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.04%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.97%	83.57%
CHEMBL344	Q99705	Melanin-concentrating hormone receptor 1	85.70%	92.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.59%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.52%	95.89%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	84.09%	99.15%
CHEMBL2781	P19634	Sodium/hydrogen exchanger 1	83.99%	90.24%
CHEMBL4208	P20618	Proteasome component C5	83.71%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	82.38%	91.49%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.25%	95.83%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.54%	100.00%
CHEMBL3401	O75469	Pregnane X receptor	81.54%	94.73%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.83%	93.56%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	80.41%	80.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.27%	95.56%

Plants that contains it

• Alangium premnifolium

Cross-Links

• PubChem: 101693284
• LOTUS: LTS0218283
• wikiData: Q105348652