Petiolin G

Details

• Internal ID: 23588aa5-5959-48ae-af96-8bb8a609b564
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [(2S,3R,4S,5R,6S)-6-[2-(3,5-dihydroxybenzoyl)-3,5-dihydroxyphenoxy]-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)O)O)O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=CC(=CC(=C2C(=O)C3=CC(=CC(=C3)O)O)O)O)O)O)OC(=O)C
• InChI: InChI=1S/C21H22O11/c1-8-20(31-9(2)22)18(28)19(29)21(30-8)32-15-7-13(25)6-14(26)16(15)17(27)10-3-11(23)5-12(24)4-10/h3-8,18-21,23-26,28-29H,1-2H3/t8-,18-,19+,20-,21-/m0/s1
• InChI Key: SWBFCDGWUODLEJ-YKTMWWCPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₂₂O₁₁
• Molecular Weight: 450.40 g/mol
• Exact Mass: 450.11621151 g/mol
• Topological Polar Surface Area (TPSA): 183.00 Ų
• XlogP: 1.30

Synonyms

• AKOS040736173

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	95.31%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.85%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.16%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.07%	86.33%
CHEMBL3194	P02766	Transthyretin	90.65%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.52%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.38%	90.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.03%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	87.13%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.72%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.68%	95.89%
CHEMBL2581	P07339	Cathepsin D	85.10%	98.95%
CHEMBL241	Q14432	Phosphodiesterase 3A	83.70%	92.94%
CHEMBL1293277	O15118	Niemann-Pick C1 protein	81.04%	81.11%

Plants that contains it

• Hypericum pseudopetiolatum

Cross-Links

• PubChem: 44473623
• LOTUS: LTS0212439
• wikiData: Q105262576