(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,9S,11S)-1,4,9-trihydroxy-6-(2-hydroxypropan-2-yl)-12,12-dimethyl-5-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl]oxy]oxane-3,4,5-triol

Details

• Internal ID: 5cf11f78-af98-4d83-90fe-5a8bb420854c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-[[(1S,9S,11S)-1,4,9-trihydroxy-6-(2-hydroxypropan-2-yl)-12,12-dimethyl-5-tricyclo[9.4.0.03,8]pentadeca-3,5,7-trienyl]oxy]oxane-3,4,5-triol
• SMILES (Canonical): CC1(CCCC2(C1CC(C3=CC(=C(C(=C3C2)O)OC4C(C(C(C(O4)CO)O)O)O)C(C)(C)O)O)O)C
• SMILES (Isomeric): CC1(CCC[C@]2([C@H]1C[C@@H](C3=CC(=C(C(=C3C2)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C(C)(C)O)O)O)C
• InChI: InChI=1S/C26H40O10/c1-24(2)6-5-7-26(34)10-13-12(15(28)9-17(24)26)8-14(25(3,4)33)22(18(13)29)36-23-21(32)20(31)19(30)16(11-27)35-23/h8,15-17,19-21,23,27-34H,5-7,9-11H2,1-4H3/t15-,16+,17-,19+,20-,21+,23-,26-/m0/s1
• InChI Key: ORHNKXPJBSIPTP-FGHQSHKSSA-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): 180.00 Ų
• XlogP: 0.30

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	99.82%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.69%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.54%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.55%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.13%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.91%	94.45%
CHEMBL1977	P11473	Vitamin D receptor	89.58%	99.43%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.21%	89.00%
CHEMBL220	P22303	Acetylcholinesterase	88.95%	94.45%
CHEMBL2581	P07339	Cathepsin D	88.39%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	87.77%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.78%	95.89%
CHEMBL1994	P08235	Mineralocorticoid receptor	86.75%	100.00%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	86.10%	91.07%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	85.92%	95.64%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.81%	95.50%
CHEMBL3401	O75469	Pregnane X receptor	83.58%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	83.13%	94.00%
CHEMBL2996	Q05655	Protein kinase C delta	82.56%	97.79%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.16%	100.00%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	81.86%	91.03%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.12%	92.94%

Plants that contains it

• Isodon lophanthoides

Cross-Links

• PubChem: 163012500
• LOTUS: LTS0243295
• wikiData: Q105197579