[(2R,3R,4S,5S,6S)-3-acetyloxy-2-[(1R,2E,6E,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl]oxy-5-hydroxy-6-methyloxan-4-yl] 3-methylbut-2-enoate

Details

• Internal ID: b2e51bc9-7db4-4a86-81ce-6b40722692d9
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: [(2R,3R,4S,5S,6S)-3-acetyloxy-2-[(1R,2E,6E,10S)-3,7-dimethyl-10-propan-2-ylcyclodeca-2,6-dien-1-yl]oxy-5-hydroxy-6-methyloxan-4-yl] 3-methylbut-2-enoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C=C(CCC=C(CCC2C(C)C)C)C)OC(=O)C)OC(=O)C=C(C)C)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@H]2/C=C(/CC/C=C(/CC[C@H]2C(C)C)\C)\C)OC(=O)C)OC(=O)C=C(C)C)O
• InChI: InChI=1S/C28H44O7/c1-16(2)14-24(30)35-26-25(31)20(7)32-28(27(26)33-21(8)29)34-23-15-19(6)11-9-10-18(5)12-13-22(23)17(3)4/h10,14-15,17,20,22-23,25-28,31H,9,11-13H2,1-8H3/b18-10+,19-15+/t20-,22-,23-,25-,26-,27+,28-/m0/s1
• InChI Key: COMHCGXHNIPZAB-LFSDPJRISA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₈H₄₄O₇
• Molecular Weight: 492.60 g/mol
• Exact Mass: 492.30870374 g/mol
• Topological Polar Surface Area (TPSA): 91.30 Ų
• XlogP: 4.90

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	95.88%	91.11%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	95.58%	95.89%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.58%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.37%	89.00%
CHEMBL2581	P07339	Cathepsin D	95.24%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.86%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	88.56%	94.73%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.41%	100.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.23%	93.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.17%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.01%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	83.42%	92.50%
CHEMBL4208	P20618	Proteasome component C5	82.78%	90.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	82.19%	97.47%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.42%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.00%	95.89%

Plants that contains it

• Pittosporum tobira

Cross-Links

• PubChem: 162939216
• LOTUS: LTS0074615
• wikiData: Q104967151