(2S,3R,4S)-3-ethenyl-4-[(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid

Details

• Internal ID: 3b90df21-044c-4c76-9731-8ce00c4283af
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: (2S,3R,4S)-3-ethenyl-4-[(6-hydroxy-9H-pyrido[3,4-b]indol-1-yl)methyl]-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carboxylic acid
• SMILES (Canonical): C=CC1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)O)CC3=NC=CC4=C3NC5=C4C=C(C=C5)O
• SMILES (Isomeric): C=C[C@@H]1[C@@H](C(=CO[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)O)CC3=NC=CC4=C3NC5=C4C=C(C=C5)O
• InChI: InChI=1S/C26H28N2O10/c1-2-12-14(8-18-20-13(5-6-27-18)15-7-11(30)3-4-17(15)28-20)16(24(34)35)10-36-25(12)38-26-23(33)22(32)21(31)19(9-29)37-26/h2-7,10,12,14,19,21-23,25-26,28-33H,1,8-9H2,(H,34,35)/t12-,14+,19-,21-,22+,23-,25+,26-/m1/s1
• InChI Key: SDJXJLVNEMUOTE-IWJPDFKUSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈N₂O₁₀
• Molecular Weight: 528.50 g/mol
• Exact Mass: 528.17439509 g/mol
• Topological Polar Surface Area (TPSA): 195.00 Ų
• XlogP: 0.70

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	98.39%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	97.08%	94.45%
CHEMBL220	P22303	Acetylcholinesterase	96.70%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.59%	96.09%
CHEMBL1951	P21397	Monoamine oxidase A	96.49%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.44%	89.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	95.52%	94.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.53%	99.17%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	90.20%	91.71%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	88.48%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.30%	86.33%
CHEMBL4040	P28482	MAP kinase ERK2	86.43%	83.82%
CHEMBL2581	P07339	Cathepsin D	86.16%	98.95%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	86.06%	93.10%
CHEMBL2292	Q13627	Dual-specificity tyrosine-phosphorylation regulated kinase 1A	85.63%	93.24%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	84.52%	94.97%
CHEMBL213	P08588	Beta-1 adrenergic receptor	84.47%	95.56%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.35%	95.56%
CHEMBL1811	P34995	Prostanoid EP1 receptor	83.46%	95.71%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.26%	99.23%
CHEMBL3976	Q9UHL4	Dipeptidyl peptidase II	81.14%	92.29%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.61%	96.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.37%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	80.26%	90.71%

Plants that contains it

• Ophiorrhiza japonica

Cross-Links

• PubChem: 163188336
• LOTUS: LTS0054864
• wikiData: Q105250691