nicotianoside II

Details

• Internal ID: 0ed4688e-158c-4629-8004-cfb2ffe9eb05
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: 3-[[(2R,3S,4S,5R,6R)-6-[(2Z,6E,10E,14S)-14-[(2S,3R,4R,5S,6R)-6-[(2-carboxyacetyl)oxymethyl]-3,4-dihydroxy-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]-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-oxopropanoic acid
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(OC(C(C2O)O)OC(C)(CCC=C(C)CCC=C(C)CCC=C(C)COC3C(C(C(C(O3)COC(=O)CC(=O)O)O)O)O)C=C)COC(=O)CC(=O)O)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)O[C@@](C)(CC/C=C(\C)/CC/C=C(\C)/CC/C=C(/C)\CO[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)CC(=O)O)O)O)O)C=C)COC(=O)CC(=O)O)O)O)O
• InChI: InChI=1S/C44H68O22/c1-7-44(6,66-43-39(58)36(55)40(27(64-43)21-60-31(50)18-29(47)48)65-42-38(57)34(53)32(51)25(5)62-42)16-10-15-23(3)12-8-11-22(2)13-9-14-24(4)19-61-41-37(56)35(54)33(52)26(63-41)20-59-30(49)17-28(45)46/h7,11,14-15,25-27,32-43,51-58H,1,8-10,12-13,16-21H2,2-6H3,(H,45,46)(H,47,48)/b22-11+,23-15+,24-14-/t25-,26+,27+,32-,33+,34+,35-,36+,37+,38+,39+,40+,41+,42-,43-,44+/m0/s1
• InChI Key: ZKXDFLSRCGZCSL-AVKJSAJJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₂₂
• Molecular Weight: 949.00 g/mol
• Exact Mass: 948.42022379 g/mol
• Topological Polar Surface Area (TPSA): 344.00 Ų
• XlogP: 0.30

Synonyms

• (3S,6E,10E,14Z)-16-{[6-O-(carboxyacetyl)-beta-D-glucopyranosyl]oxy}-3,7,11,15-tetramethylhexadeca-1,6,10,14-tetraen-3-yl 6-O-(carboxyacetyl)-4-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
• CHEBI:67243
• Q27135714

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	96.21%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.87%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.71%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	92.32%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	92.17%	94.73%
CHEMBL2581	P07339	Cathepsin D	90.06%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.79%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.66%	96.61%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.16%	96.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	85.45%	96.47%
CHEMBL5255	O00206	Toll-like receptor 4	85.35%	92.50%
CHEMBL340	P08684	Cytochrome P450 3A4	85.18%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.09%	94.33%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	84.90%	95.71%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.43%	96.90%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.98%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.59%	89.00%

Plants that contains it

• Nicotiana attenuata

Cross-Links

• PubChem: 71296133
• LOTUS: LTS0204268
• wikiData: Q27135714