(2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6S)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-ethyl-6,14-dimethylhexadeca-2,6,10,15-tetraen-2-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: cdc78fec-f89c-4a8f-ba36-b7c66c81df92
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2R,3R,4R,5R,6S)-2-[[(2R,3S,4R,5R,6S)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-10-ethyl-6,14-dimethylhexadeca-2,6,10,15-tetraen-2-yl]oxy-4,5-dihydroxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C50H84O25/c1-8-26(17-12-18-50(7,9-2)75-49-42(65)37(60)43(28(20-52)71-49)73-48-40(63)35(58)32(55)27(19-51)70-48)16-11-14-22(3)13-10-15-23(4)67-46-41(64)36(59)44(74-47-39(62)34(57)31(54)25(6)69-47)29(72-46)21-66-45-38(61)33(56)30(53)24(5)68-45/h9,14-15,17,24-25,27-49,51-65H,2,8,10-13,16,18-21H2,1,3-7H3/b22-14+,23-15-,26-17+/t24-,25-,27+,28+,29+,30-,31-,32+,33+,34+,35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+,46+,47-,48-,49-,50+/m0/s1
• InChI Key: MUSCSPJNHFMSKO-POIDKTRUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₀H₈₄O₂₅
• Molecular Weight: 1085.20 g/mol
• Exact Mass: 1084.53016816 g/mol
• Topological Polar Surface Area (TPSA): 396.00 Ų
• XlogP: -2.60

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	97.61%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	96.41%	97.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	94.83%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	93.19%	94.73%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	92.92%	83.57%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.80%	96.61%
CHEMBL2581	P07339	Cathepsin D	91.87%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.17%	86.33%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	87.53%	97.29%
CHEMBL1951	P21397	Monoamine oxidase A	86.47%	91.49%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	86.00%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.00%	99.17%
CHEMBL1977	P11473	Vitamin D receptor	84.47%	99.43%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	84.09%	92.08%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.07%	96.47%
CHEMBL3589	P55263	Adenosine kinase	84.00%	98.05%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.10%	89.00%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.89%	96.90%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.53%	96.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.21%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.15%	100.00%

Plants that contains it

• Capsicum chinense

Cross-Links

• PubChem: 101406574
• LOTUS: LTS0089438
• wikiData: Q104400562