(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol

Details

• Internal ID: ce299117-2f58-4104-b6d7-42e407cd68f4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (2S,3R,4R,5R,6R)-2-[(2R,3R,4R,6R)-6-[[(2S,3S,6S,8S,11R,14R,17R,18S,19S)-19-hydroxy-3,13,18-trimethyl-12,20-dioxahexacyclo[11.6.1.02,11.03,8.011,17.014,18]icosan-6-yl]oxy]-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-6-methyloxane-3,5-diol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(CC2OC)OC3CCC4(C(C3)CCC56C4C7C(C8(C5CCC8C(O7)(O6)C)C)O)C)C)O)OC)O
• SMILES (Isomeric): C[C@@H]1[C@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@]4([C@H](C3)CC[C@]56[C@@H]4C7[C@H]([C@]8([C@H]5CC[C@H]8C(O7)(O6)C)C)O)C)C)O)OC)O
• InChI: InChI=1S/C35H56O11/c1-16-24(36)27(40-7)25(37)31(42-16)44-26-17(2)41-23(15-20(26)39-6)43-19-11-12-32(3)18(14-19)10-13-35-22-9-8-21-33(22,4)30(38)28(29(32)35)45-34(21,5)46-35/h16-31,36-38H,8-15H2,1-7H3/t16-,17-,18+,19+,20-,21-,22-,23+,24-,25-,26-,27-,28?,29-,30-,31+,32+,33-,34?,35-/m1/s1
• InChI Key: GGLFJRGOZFRYPI-LSJLSSNNSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₆O₁₁
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.38226260 g/mol
• Topological Polar Surface Area (TPSA): 135.00 Ų
• XlogP: 2.30

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	95.76%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.57%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.08%	94.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.85%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	89.83%	92.94%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	89.28%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.14%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.56%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.64%	89.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.10%	97.31%
CHEMBL3714130	P46095	G-protein coupled receptor 6	83.29%	97.36%
CHEMBL1871	P10275	Androgen Receptor	83.09%	96.43%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.87%	97.14%
CHEMBL1951	P21397	Monoamine oxidase A	82.39%	91.49%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.32%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.12%	86.33%
CHEMBL4302	P08183	P-glycoprotein 1	81.70%	92.98%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.73%	98.99%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.59%	92.62%

Plants that contains it

• Gongronemopsis tenacissima

Cross-Links

• PubChem: 118724171
• LOTUS: LTS0045059
• wikiData: Q105008169