[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate

Details

• Internal ID: 97923b01-7bb8-4b8a-a549-0a020f80ce27
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] (1R,4aR,7S,8aS,10aS)-7-(1,2-dihydroxyethyl)-1,4a,7-trimethyl-3,4,6,8,8a,9,10,10a-octahydro-2H-phenanthrene-1-carboxylate
• SMILES (Canonical): CC12CCCC(C1CCC3C2=CCC(C3)(C)C(CO)O)(C)C(=O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C[C@@]12CCC[C@@]([C@H]1CC[C@@H]3C2=CC[C@](C3)(C)C(CO)O)(C)C(=O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
• InChI: InChI=1S/C26H42O9/c1-24(18(29)13-28)10-7-15-14(11-24)5-6-17-25(15,2)8-4-9-26(17,3)23(33)35-22-21(32)20(31)19(30)16(12-27)34-22/h7,14,16-22,27-32H,4-6,8-13H2,1-3H3/t14-,16+,17-,18?,19+,20-,21+,22-,24-,25-,26+/m0/s1
• InChI Key: QTMFSBGINUKCNZ-OJESHDRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₄₂O₉
• Molecular Weight: 498.60 g/mol
• Exact Mass: 498.28288291 g/mol
• Topological Polar Surface Area (TPSA): 157.00 Ų
• XlogP: 1.40

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.87%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.40%	91.11%
CHEMBL4040	P28482	MAP kinase ERK2	95.46%	83.82%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.40%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.15%	97.25%
CHEMBL2581	P07339	Cathepsin D	94.97%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.27%	97.09%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.18%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.09%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	85.75%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	84.87%	92.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	83.80%	96.61%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.74%	92.62%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.19%	95.56%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.73%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.02%	96.00%

Plants that contains it

• Eleutherococcus senticosus

Cross-Links

• PubChem: 101239211
• LOTUS: LTS0213753
• wikiData: Q105227811