(1S,2S,5R,6R,8R,11S,14R,18S)-6-hydroxy-1,14-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one

Details

• Internal ID: 5f496edd-4ab8-485c-b41b-07605bfcbbfa
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1S,2S,5R,6R,8R,11S,14R,18S)-6-hydroxy-1,14-dimethyl-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-10,12-dioxapentacyclo[9.6.1.15,8.02,8.014,18]nonadecan-13-one
• SMILES (Canonical): CC12CCCC3(C1C(OCC45C2CCC(C4)C(C5)(COC6C(C(C(C(O6)CO)O)O)O)O)OC3=O)C
• SMILES (Isomeric): C[C@@]12CCC[C@@]3([C@H]1[C@@H](OC[C@]45[C@H]2CC[C@H](C4)[C@](C5)(CO[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)OC3=O)C
• InChI: InChI=1S/C26H40O10/c1-23-6-3-7-24(2)19(23)21(36-22(24)31)33-11-25-8-13(4-5-15(23)25)26(32,10-25)12-34-20-18(30)17(29)16(28)14(9-27)35-20/h13-21,27-30,32H,3-12H2,1-2H3/t13-,14-,15+,16-,17+,18-,19+,20-,21+,23+,24-,25+,26+/m1/s1
• InChI Key: ATWHGWYKSFRYBN-YIHSLZFLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₀O₁₀
• Molecular Weight: 512.60 g/mol
• Exact Mass: 512.26214747 g/mol
• Topological Polar Surface Area (TPSA): 155.00 Ų
• XlogP: 0.80

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	97.52%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.73%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.89%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	92.52%	97.25%
CHEMBL2581	P07339	Cathepsin D	91.29%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	91.19%	96.09%
CHEMBL1937	Q92769	Histone deacetylase 2	91.11%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.32%	95.56%
CHEMBL5255	O00206	Toll-like receptor 4	87.11%	92.50%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.98%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.77%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.18%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.55%	95.89%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	84.33%	95.71%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.87%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.50%	86.33%
CHEMBL259	P32245	Melanocortin receptor 4	83.26%	95.38%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.91%	97.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	82.20%	96.21%
CHEMBL5555	O00767	Acyl-CoA desaturase	81.13%	97.50%
CHEMBL226	P30542	Adenosine A1 receptor	81.01%	95.93%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.97%	94.33%

Plants that contains it

• Prunus dulcis

Cross-Links

• PubChem: 162882575
• LOTUS: LTS0134483
• wikiData: Q104918726