(1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadec-18-ene-6,2'-oxane]-19-carbaldehyde

Details

• Internal ID: acc6caab-b0bd-45a5-938a-313f47d63444
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (1R,2S,4S,5'R,6R,7S,8S,9S,12S,13R,16S)-16-[(2R,3R,4S,5S,6R)-5-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.7.0.02,9.04,8.013,18]nonadec-18-ene-6,2'-oxane]-19-carbaldehyde
• InChI: InChI=1S/C51H80O22/c1-19-8-13-50(64-18-19)23(5)51(63)30(73-50)15-28-31-25(16-52)27-14-24(9-11-48(27,6)26(31)10-12-49(28,51)7)68-47-43(72-45-38(60)35(57)33(55)21(3)66-45)40(62)42(29(17-53)69-47)71-46-39(61)36(58)41(22(4)67-46)70-44-37(59)34(56)32(54)20(2)65-44/h16,19-24,26,28-47,53-63H,8-15,17-18H2,1-7H3/t19-,20+,21+,22+,23-,24+,26+,28+,29-,30+,31-,32+,33+,34-,35-,36+,37-,38-,39-,40+,41+,42-,43-,44+,45+,46+,47-,48-,49+,50-,51-/m1/s1
• InChI Key: HSLBGWCFANYRCK-FCRVRPAISA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₈₀O₂₂
• Molecular Weight: 1045.20 g/mol
• Exact Mass: 1044.51412418 g/mol
• Topological Polar Surface Area (TPSA): 332.00 Ų
• XlogP: -2.30

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	98.29%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.19%	100.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.76%	97.09%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	91.77%	91.71%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	91.76%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	91.66%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.23%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.40%	95.89%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.39%	96.61%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.14%	97.53%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.55%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.91%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.92%	91.49%
CHEMBL2581	P07339	Cathepsin D	87.82%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.45%	95.56%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.60%	86.92%
CHEMBL233	P35372	Mu opioid receptor	85.65%	97.93%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.80%	95.89%
CHEMBL5255	O00206	Toll-like receptor 4	84.17%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	83.34%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	83.24%	91.19%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.66%	97.25%
CHEMBL325	Q13547	Histone deacetylase 1	81.76%	95.92%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.28%	97.28%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.05%	92.94%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.47%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.39%	92.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163053134
• LOTUS: LTS0072594
• wikiData: Q105033094