[(3R,4R,5R,6S)-6-[[(2S,3S,4aR,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate

Details

• Internal ID: 6ea2030d-2b1c-4a2c-984e-9ee22db1cb67
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [(3R,4R,5R,6S)-6-[[(2S,3S,4aR,4bS,7R,8aS)-7-[(2R,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-2-ethenyl-2,4b,8,8-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-3H-phenanthren-3-yl]oxy]-4,5-dihydroxyoxan-3-yl] acetate
• SMILES (Canonical): CC(=O)OC1COC(C(C1O)O)OC2CC3C(=CC2(C)C=C)CCC4C3(CCC(C4(C)C)OC5C(C(C(O5)CO)O)O)C
• SMILES (Isomeric): CC(=O)O[C@@H]1CO[C@H]([C@@H]([C@H]1O)O)O[C@H]2C[C@@H]3C(=C[C@]2(C)C=C)CC[C@H]4[C@]3(CC[C@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H](O5)CO)O)O)C
• InChI: InChI=1S/C32H50O11/c1-7-31(5)13-17-8-9-21-30(3,4)22(42-29-27(38)24(35)19(14-33)41-29)10-11-32(21,6)18(17)12-23(31)43-28-26(37)25(36)20(15-39-28)40-16(2)34/h7,13,18-29,33,35-38H,1,8-12,14-15H2,2-6H3/t18-,19+,20-,21-,22-,23+,24+,25+,26-,27-,28+,29+,31+,32+/m1/s1
• InChI Key: YCGSCIAVSIGKCJ-CQSHPUCBSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₂H₅₀O₁₁
• Molecular Weight: 610.70 g/mol
• Exact Mass: 610.33531241 g/mol
• Topological Polar Surface Area (TPSA): 164.00 Ų
• XlogP: 2.20

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	98.79%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.34%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.99%	94.45%
CHEMBL2581	P07339	Cathepsin D	90.79%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.02%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.98%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.59%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	87.54%	91.24%
CHEMBL5028	O14672	ADAM10	87.31%	97.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.99%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.46%	99.17%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.08%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	83.05%	91.19%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.04%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.75%	97.28%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.67%	82.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	81.22%	95.56%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	80.87%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	80.60%	92.50%

Plants that contains it

• Microlepia marginata

Cross-Links

• PubChem: 101647900
• LOTUS: LTS0080068
• wikiData: Q104252376