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

Details

• Internal ID: 74112efa-d50b-49de-9a05-f432d2e6463c
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-2,6,10,14-tetramethylhexadeca-2,6,10,15-tetraenoxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OCC(=CCCC(=CCCC(=CCCC(C)(C=C)OC3C(C(C(C(O3)CO)OC4C(C(C(C(O4)C)O)O)O)O)O)C)C)C)CO)O)O)O
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H]([C@@H]([C@H]2O)O)OC/C(=C\CC/C(=C/CC/C(=C/CC[C@@](C)(C=C)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)O)O)O)O)O)/C)/C)/C)CO)O)O)O
• InChI: InChI=1S/C44H74O20/c1-8-44(7,64-43-37(56)33(52)39(27(19-46)61-43)63-42-35(54)31(50)29(48)25(6)59-42)17-11-16-22(3)13-9-12-21(2)14-10-15-23(4)20-57-40-36(55)32(51)38(26(18-45)60-40)62-41-34(53)30(49)28(47)24(5)58-41/h8,12,15-16,24-43,45-56H,1,9-11,13-14,17-20H2,2-7H3/b21-12+,22-16+,23-15-/t24-,25-,26+,27+,28-,29-,30+,31+,32+,33+,34+,35+,36+,37+,38+,39+,40+,41-,42-,43-,44+/m0/s1
• InChI Key: KSLNLJXEBIKDEN-DFTPCRRJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₄O₂₀
• Molecular Weight: 923.00 g/mol
• Exact Mass: 922.47734475 g/mol
• Topological Polar Surface Area (TPSA): 317.00 Ų
• XlogP: -1.30

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	96.94%	91.11%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.22%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	92.21%	94.73%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.57%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	88.57%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.91%	99.17%
CHEMBL2581	P07339	Cathepsin D	86.56%	98.95%
CHEMBL3589	P55263	Adenosine kinase	86.27%	98.05%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.05%	97.29%
CHEMBL1951	P21397	Monoamine oxidase A	82.69%	91.49%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	82.34%	92.08%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.71%	96.61%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.65%	89.00%

Plants that contains it

• Nicotiana obtusifolia

Cross-Links

• PubChem: 162865966
• LOTUS: LTS0184618
• wikiData: Q105145482