Prebetanin

Details

• Internal ID: bae1adbd-6c49-4120-bbd5-e553725207b9
• Taxonomy: Alkaloids and derivatives > Betalains > Betacyanins and derivatives
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
• SMILES (Canonical): C1C(NC(=CC1=CC=[N+]2C(CC3=CC(=C(C=C32)O)OC4C(C(C(C(O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
• SMILES (Isomeric): C\1[C@@H](NC(=C/C1=C/C=[N+]2[C@@H](CC3=CC(=C(C=C32)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)COS(=O)(=O)[O-])O)O)O)C(=O)O)C(=O)O)C(=O)O
• InChI: InChI=1S/C24H26N2O16S/c27-15-7-13-10(6-16(15)41-24-20(30)19(29)18(28)17(42-24)8-40-43(37,38)39)5-14(23(35)36)26(13)2-1-9-3-11(21(31)32)25-12(4-9)22(33)34/h1-3,6-7,12,14,17-20,24,28-30H,4-5,8H2,(H5,27,31,32,33,34,35,36,37,38,39)/t12-,14+,17-,18-,19+,20-,24-/m1/s1
• InChI Key: OZXPZOHWSFDUDY-RYGANQNKSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₂₆N₂O₁₆S
• Molecular Weight: 630.50 g/mol
• Exact Mass: 630.10030392 g/mol
• Topological Polar Surface Area (TPSA): 301.00 Ų
• XlogP: -2.50

Synonyms

• [(2R,3S,4S,5R,6S)-6-[[(2S)-2-carboxy-1-[(2E)-2-[(2R)-2,6-dicarboxy-2,3-dihydro-1H-pyridin-4-ylidene]ethylidene]-6-hydroxy-2,3-dihydroindol-1-ium-5-yl]oxy]-3,4,5-trihydroxyoxan-2-yl]methyl sulfate
• 13798-16-8
• C08567
• CHEBI:8367
• DTXSID20422528
• Q27108061

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	96.39%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.40%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.60%	98.95%
CHEMBL226	P30542	Adenosine A1 receptor	89.76%	95.93%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	89.50%	96.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	88.50%	92.94%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.08%	90.71%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.80%	95.56%
CHEMBL1994	P08235	Mineralocorticoid receptor	87.60%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.33%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.04%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.91%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.91%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	86.37%	97.21%
CHEMBL2179	P04062	Beta-glucocerebrosidase	86.16%	85.31%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.49%	96.00%
CHEMBL3194	P02766	Transthyretin	84.91%	90.71%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	83.81%	98.75%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.65%	92.32%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	83.38%	91.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.20%	95.89%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.02%	94.80%
CHEMBL2535	P11166	Glucose transporter	82.54%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.78%	95.50%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.25%	95.89%
CHEMBL3359	P21462	Formyl peptide receptor 1	80.07%	93.56%

Plants that contains it

• Beta vulgaris
• Phytolacca americana
• Trifolium pratense

Cross-Links

• PubChem: 6325833
• NPASS: NPC135585
• LOTUS: LTS0078767
• wikiData: Q27108061